REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3dby_1_M DATA FIRST_RESID 5 DATA SEQUENCE NYEESALFEH QFWLKVLTDH AQFLLDALAP KEKEDIKKAT YFVETFTNLL DATA SEQUENCE NKVRNVNLMA FSKEAEQAAK EIRAFKLNII QKQLEGKITI HFTPTFINHM DATA SEQUENCE VNEVEEYIAV LEFLKKGEVP PVFHELHYHL VWLTDAAGHA GSISGGLDLV DATA SEQUENCE EKRLKEKSEE FTKHFEQFYL KAVEMTGYLR TELHHFPALK KFTKDVSLEL DATA SEQUENCE KLFSHFLHEV EELELSNEVL SVLSARMADH MAREEcYYLL KLAQSSGLEM DATA SEQUENCE PKcNPLEGH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.570 175.510 0.100 0.000 1.280 5 N CA 0.000 53.089 53.050 0.066 0.000 0.885 5 N CB 0.000 38.526 38.487 0.066 0.000 1.341 6 Y N 0.289 120.612 120.300 0.039 0.000 2.163 6 Y HA 0.009 4.564 4.550 0.007 0.000 0.288 6 Y C 2.028 177.979 175.900 0.085 0.000 1.136 6 Y CA 2.248 60.387 58.100 0.065 0.000 1.147 6 Y CB -0.200 38.304 38.460 0.074 0.000 0.987 6 Y HN 0.806 nan 8.280 nan 0.000 0.509 7 E N 0.491 120.729 120.200 0.063 0.000 2.070 7 E HA -0.247 4.107 4.350 0.007 0.000 0.197 7 E C 2.097 178.654 176.600 -0.072 0.000 1.004 7 E CA 2.234 58.621 56.400 -0.021 0.000 0.805 7 E CB -0.171 29.574 29.700 0.074 0.000 0.744 7 E HN 0.665 nan 8.360 nan 0.000 0.451 8 E N -0.537 119.648 120.200 -0.025 0.000 2.047 8 E HA -0.179 4.175 4.350 0.007 0.000 0.191 8 E C 2.149 178.753 176.600 0.006 0.000 0.987 8 E CA 1.061 57.456 56.400 -0.007 0.000 0.799 8 E CB -0.207 29.482 29.700 -0.018 0.000 0.752 8 E HN 0.115 nan 8.360 nan 0.000 0.449 9 S N 0.500 116.179 115.700 -0.034 0.000 2.353 9 S HA -0.231 4.243 4.470 0.007 0.000 0.222 9 S C 2.124 176.741 174.600 0.027 0.000 1.035 9 S CA 1.480 59.683 58.200 0.005 0.000 1.025 9 S CB -0.225 62.961 63.200 -0.023 0.000 0.902 9 S HN 0.340 nan 8.310 nan 0.000 0.440 10 A N 1.312 124.023 122.820 -0.181 0.000 1.902 10 A HA 0.067 4.391 4.320 0.007 0.000 0.217 10 A C 2.295 179.934 177.584 0.091 0.000 1.181 10 A CA 1.435 53.380 52.037 -0.153 0.000 0.623 10 A CB -0.917 17.845 19.000 -0.398 0.000 0.818 10 A HN 0.576 nan 8.150 nan 0.000 0.443 11 L N -1.869 119.409 121.223 0.091 0.000 2.043 11 L HA -0.220 4.124 4.340 0.007 0.000 0.212 11 L C 2.512 179.504 176.870 0.202 0.000 1.075 11 L CA 2.027 56.957 54.840 0.150 0.000 0.752 11 L CB -0.469 41.645 42.059 0.091 0.000 0.891 11 L HN 0.597 nan 8.230 nan 0.000 0.432 12 F N 0.673 120.660 119.950 0.062 0.000 2.098 12 F HA -0.173 4.358 4.527 0.006 0.000 0.294 12 F C 2.575 178.470 175.800 0.158 0.000 1.107 12 F CA 1.454 59.499 58.000 0.075 0.000 1.234 12 F CB -0.172 38.837 39.000 0.015 0.000 1.002 12 F HN -0.028 nan 8.300 nan 0.000 0.472 13 E N -0.002 120.269 120.200 0.118 0.000 2.038 13 E HA -0.237 4.117 4.350 0.007 0.000 0.195 13 E C 2.265 179.010 176.600 0.242 0.000 1.000 13 E CA 1.666 58.178 56.400 0.187 0.000 0.803 13 E CB -0.952 28.989 29.700 0.401 0.000 0.750 13 E HN 0.554 nan 8.360 nan 0.000 0.448 14 H N 1.070 120.337 119.070 0.328 0.000 2.319 14 H HA -0.075 4.485 4.556 0.007 0.000 0.299 14 H C 2.276 177.685 175.328 0.134 0.000 1.092 14 H CA 1.416 57.665 56.048 0.336 0.000 1.302 14 H CB -0.148 29.863 29.762 0.414 0.000 1.373 14 H HN 0.301 nan 8.280 nan 0.000 0.497 15 Q N -0.635 119.269 119.800 0.174 0.000 2.050 15 Q HA -0.155 4.189 4.340 0.007 0.000 0.202 15 Q C 2.280 178.210 176.000 -0.117 0.000 0.980 15 Q CA 1.381 57.202 55.803 0.029 0.000 0.840 15 Q CB -0.311 28.440 28.738 0.021 0.000 0.898 15 Q HN 0.304 nan 8.270 nan 0.000 0.424 16 F N -0.177 119.519 119.950 -0.423 0.000 2.043 16 F HA -0.259 4.272 4.527 0.006 0.000 0.297 16 F C 1.617 177.039 175.800 -0.629 0.000 1.121 16 F CA 1.773 59.383 58.000 -0.650 0.000 1.199 16 F CB -0.504 37.864 39.000 -1.053 0.000 0.968 16 F HN 0.105 nan 8.300 nan 0.000 0.478 17 W N 0.159 121.113 121.300 -0.575 0.000 2.418 17 W HA -0.045 4.620 4.660 0.008 0.000 0.292 17 W C 2.297 178.348 176.519 -0.780 0.000 1.213 17 W CA 0.667 57.484 57.345 -0.881 0.000 1.283 17 W CB -0.322 28.324 29.460 -1.357 0.000 1.119 17 W HN 0.003 nan 8.180 nan 0.000 0.542 18 L N 0.249 121.332 121.223 -0.233 0.000 2.217 18 L HA -0.118 4.226 4.340 0.007 0.000 0.211 18 L C 2.423 179.190 176.870 -0.172 0.000 1.107 18 L CA 1.049 55.838 54.840 -0.085 0.000 0.783 18 L CB -0.647 41.525 42.059 0.189 0.000 0.919 18 L HN -0.045 nan 8.230 nan 0.000 0.442 19 K N 0.224 120.475 120.400 -0.248 0.000 2.057 19 K HA -0.127 4.197 4.320 0.007 0.000 0.206 19 K C 2.051 178.426 176.600 -0.374 0.000 1.050 19 K CA 1.030 57.157 56.287 -0.267 0.000 0.935 19 K CB 0.096 32.444 32.500 -0.253 0.000 0.715 19 K HN 0.035 nan 8.250 nan 0.000 0.439 20 V N 1.866 121.425 119.914 -0.591 0.000 2.332 20 V HA -0.273 3.851 4.120 0.007 0.000 0.248 20 V C 2.243 177.950 176.094 -0.645 0.000 1.055 20 V CA 1.664 63.585 62.300 -0.632 0.000 1.038 20 V CB -0.325 30.972 31.823 -0.877 0.000 0.651 20 V HN 0.332 nan 8.190 nan 0.000 0.450 21 L N -0.689 120.144 121.223 -0.650 0.000 2.109 21 L HA -0.125 4.219 4.340 0.007 0.000 0.207 21 L C 2.605 179.147 176.870 -0.546 0.000 1.086 21 L CA 1.759 56.121 54.840 -0.796 0.000 0.760 21 L CB -1.090 40.139 42.059 -1.383 0.000 0.910 21 L HN 0.338 nan 8.230 nan 0.000 0.437 22 T N -0.778 113.578 114.554 -0.330 0.000 2.720 22 T HA -0.191 4.163 4.350 0.007 0.000 0.268 22 T C 1.429 176.001 174.700 -0.214 0.000 1.037 22 T CA 1.559 63.597 62.100 -0.103 0.000 1.144 22 T CB -0.279 68.569 68.868 -0.033 0.000 0.864 22 T HN 0.308 nan 8.240 nan 0.000 0.444 23 D N 0.634 120.828 120.400 -0.343 0.000 2.092 23 D HA -0.098 4.546 4.640 0.007 0.000 0.193 23 D C 2.002 177.799 176.300 -0.838 0.000 0.994 23 D CA 1.235 54.803 54.000 -0.720 0.000 0.828 23 D CB -0.574 39.973 40.800 -0.422 0.000 0.963 23 D HN 0.599 nan 8.370 nan 0.000 0.450 24 H N 0.217 119.035 119.070 -0.419 0.000 2.353 24 H HA -0.102 4.458 4.556 0.006 0.000 0.298 24 H C 2.027 177.346 175.328 -0.015 0.000 1.103 24 H CA 0.990 56.949 56.048 -0.149 0.000 1.293 24 H CB 0.153 29.866 29.762 -0.082 0.000 1.372 24 H HN 0.121 nan 8.280 nan 0.000 0.501 25 A N 0.730 123.625 122.820 0.124 0.000 1.930 25 A HA -0.211 4.113 4.320 0.007 0.000 0.217 25 A C 2.270 179.976 177.584 0.203 0.000 1.175 25 A CA 1.536 53.722 52.037 0.248 0.000 0.627 25 A CB -0.375 18.824 19.000 0.332 0.000 0.815 25 A HN 0.292 nan 8.150 nan 0.000 0.443 26 Q N -0.805 119.018 119.800 0.038 0.000 2.084 26 Q HA -0.133 4.211 4.340 0.007 0.000 0.202 26 Q C 1.551 177.677 176.000 0.211 0.000 0.978 26 Q CA 1.911 57.739 55.803 0.041 0.000 0.844 26 Q CB -0.517 28.147 28.738 -0.123 0.000 0.898 26 Q HN 0.565 nan 8.270 nan 0.000 0.426 27 F N -0.251 119.831 119.950 0.220 0.000 2.163 27 F HA -0.031 4.500 4.527 0.007 0.000 0.297 27 F C 2.015 178.066 175.800 0.419 0.000 1.094 27 F CA 0.586 58.779 58.000 0.323 0.000 1.290 27 F CB -0.905 38.310 39.000 0.358 0.000 1.017 27 F HN 0.065 nan 8.300 nan 0.000 0.483 28 L N -0.740 120.843 121.223 0.600 0.000 2.012 28 L HA -0.238 4.106 4.340 0.007 0.000 0.210 28 L C 2.518 179.579 176.870 0.317 0.000 1.073 28 L CA 0.748 55.863 54.840 0.459 0.000 0.748 28 L CB -0.859 41.449 42.059 0.415 0.000 0.891 28 L HN 0.136 nan 8.230 nan 0.000 0.431 29 L N 0.219 121.623 121.223 0.303 0.000 1.997 29 L HA -0.304 4.040 4.340 0.007 0.000 0.216 29 L C 2.026 178.993 176.870 0.162 0.000 1.074 29 L CA 2.076 57.050 54.840 0.223 0.000 0.763 29 L CB -0.846 41.326 42.059 0.188 0.000 0.890 29 L HN 0.277 nan 8.230 nan 0.000 0.434 30 D N -0.792 119.704 120.400 0.160 0.000 2.317 30 D HA 0.011 4.655 4.640 0.007 0.000 0.211 30 D C 2.002 178.321 176.300 0.031 0.000 0.966 30 D CA 1.132 55.191 54.000 0.099 0.000 0.876 30 D CB 0.075 40.945 40.800 0.117 0.000 0.927 30 D HN 0.531 nan 8.370 nan 0.000 0.519 31 A N 0.230 123.033 122.820 -0.028 0.000 2.132 31 A HA 0.112 4.436 4.320 0.007 0.000 0.213 31 A C 1.175 178.733 177.584 -0.043 0.000 1.154 31 A CA -0.076 51.855 52.037 -0.176 0.000 0.753 31 A CB -0.160 18.397 19.000 -0.737 0.000 0.826 31 A HN 0.124 nan 8.150 nan 0.000 0.469 32 L N 0.841 122.076 121.223 0.020 0.000 2.453 32 L HA 0.333 4.677 4.340 0.007 0.000 0.272 32 L C 0.922 177.815 176.870 0.039 0.000 1.182 32 L CA -0.526 54.323 54.840 0.015 0.000 0.858 32 L CB 0.704 42.813 42.059 0.083 0.000 1.120 32 L HN 0.299 nan 8.230 nan 0.000 0.474 33 A N 4.973 127.788 122.820 -0.009 0.000 2.483 33 A HA 0.236 4.560 4.320 0.007 0.000 0.238 33 A C -1.479 176.138 177.584 0.055 0.000 1.070 33 A CA -0.999 51.075 52.037 0.062 0.000 0.770 33 A CB -0.089 18.924 19.000 0.021 0.000 1.008 33 A HN 0.643 nan 8.150 nan 0.000 0.497 34 P HA -0.223 nan 4.420 nan 0.000 0.218 34 P C 1.081 178.404 177.300 0.038 0.000 1.146 34 P CA 1.957 65.084 63.100 0.046 0.000 0.820 34 P CB 0.064 31.787 31.700 0.038 0.000 0.778 35 K N -0.723 119.697 120.400 0.033 0.000 2.432 35 K HA -0.028 4.296 4.320 0.007 0.000 0.196 35 K C 0.563 177.181 176.600 0.029 0.000 1.038 35 K CA 0.795 57.097 56.287 0.026 0.000 0.986 35 K CB -0.286 32.226 32.500 0.020 0.000 0.782 35 K HN 0.009 nan 8.250 nan 0.000 0.485 36 E N 2.191 122.412 120.200 0.035 0.000 2.676 36 E HA 0.020 4.374 4.350 0.007 0.000 0.318 36 E C 0.269 176.904 176.600 0.060 0.000 1.514 36 E CA 0.025 56.452 56.400 0.046 0.000 1.667 36 E CB 0.468 30.197 29.700 0.049 0.000 1.336 36 E HN 0.227 nan 8.360 nan 0.000 0.492 37 K N 0.741 121.168 120.400 0.046 0.000 2.044 37 K HA -0.232 4.092 4.320 0.007 0.000 0.210 37 K C 1.758 178.389 176.600 0.051 0.000 1.049 37 K CA 1.153 57.466 56.287 0.043 0.000 0.927 37 K CB -0.053 32.465 32.500 0.029 0.000 0.713 37 K HN 0.428 nan 8.250 nan 0.000 0.443 38 E N 1.163 121.395 120.200 0.053 0.000 2.023 38 E HA -0.211 4.143 4.350 0.007 0.000 0.196 38 E C 1.426 178.080 176.600 0.090 0.000 1.003 38 E CA 1.471 57.904 56.400 0.054 0.000 0.809 38 E CB 0.016 29.748 29.700 0.053 0.000 0.755 38 E HN 0.204 nan 8.360 nan 0.000 0.449 39 D N 0.509 121.006 120.400 0.161 0.000 2.178 39 D HA -0.143 4.501 4.640 0.007 0.000 0.201 39 D C 2.151 178.602 176.300 0.251 0.000 0.980 39 D CA 0.853 55.035 54.000 0.304 0.000 0.842 39 D CB -0.167 40.854 40.800 0.369 0.000 0.948 39 D HN 0.339 nan 8.370 nan 0.000 0.472 40 I N 0.979 121.647 120.570 0.164 0.000 2.179 40 I HA -0.257 3.917 4.170 0.007 0.000 0.242 40 I C 2.553 178.724 176.117 0.090 0.000 1.088 40 I CA 1.002 62.384 61.300 0.136 0.000 1.357 40 I CB -0.143 37.915 38.000 0.098 0.000 1.051 40 I HN -0.078 nan 8.210 nan 0.000 0.409 41 K N 1.365 121.794 120.400 0.049 0.000 2.044 41 K HA -0.247 4.077 4.320 0.007 0.000 0.210 41 K C 2.121 178.694 176.600 -0.044 0.000 1.049 41 K CA 1.695 57.984 56.287 0.004 0.000 0.927 41 K CB 0.013 32.504 32.500 -0.016 0.000 0.713 41 K HN 0.233 nan 8.250 nan 0.000 0.443 42 K N -0.174 120.166 120.400 -0.101 0.000 2.026 42 K HA -0.139 4.185 4.320 0.007 0.000 0.208 42 K C 2.206 178.689 176.600 -0.194 0.000 1.048 42 K CA 1.344 57.444 56.287 -0.311 0.000 0.929 42 K CB -0.206 31.969 32.500 -0.542 0.000 0.713 42 K HN 0.203 nan 8.250 nan 0.000 0.439 43 A N 1.158 123.984 122.820 0.011 0.000 1.933 43 A HA -0.150 4.174 4.320 0.007 0.000 0.218 43 A C 2.235 179.950 177.584 0.217 0.000 1.175 43 A CA 2.015 54.220 52.037 0.279 0.000 0.628 43 A CB -0.901 18.329 19.000 0.383 0.000 0.814 43 A HN 0.284 nan 8.150 nan 0.000 0.444 44 T N -1.452 113.172 114.554 0.118 0.000 2.701 44 T HA -0.179 4.175 4.350 0.007 0.000 0.263 44 T C 1.787 176.499 174.700 0.020 0.000 1.040 44 T CA 1.554 63.697 62.100 0.073 0.000 1.147 44 T CB -0.572 68.326 68.868 0.049 0.000 0.865 44 T HN 0.582 nan 8.240 nan 0.000 0.426 45 Y N 1.436 121.635 120.300 -0.167 0.000 2.102 45 Y HA -0.289 4.265 4.550 0.007 0.000 0.280 45 Y C 1.864 177.576 175.900 -0.313 0.000 1.178 45 Y CA 1.496 59.413 58.100 -0.306 0.000 1.146 45 Y CB -0.679 37.480 38.460 -0.501 0.000 0.968 45 Y HN 0.159 nan 8.280 nan 0.000 0.504 46 F N -0.858 119.094 119.950 0.003 0.000 2.186 46 F HA -0.180 4.351 4.527 0.007 0.000 0.299 46 F C 2.400 178.242 175.800 0.070 0.000 1.090 46 F CA 1.327 59.332 58.000 0.009 0.000 1.307 46 F CB -1.139 38.018 39.000 0.261 0.000 1.019 46 F HN -0.074 nan 8.300 nan 0.000 0.489 47 V N 0.203 120.252 119.914 0.224 0.000 2.255 47 V HA -0.313 3.811 4.120 0.007 0.000 0.247 47 V C 2.202 178.320 176.094 0.039 0.000 1.051 47 V CA 2.196 64.581 62.300 0.143 0.000 1.018 47 V CB -0.678 31.200 31.823 0.092 0.000 0.641 47 V HN 0.334 nan 8.190 nan 0.000 0.445 48 E N -0.139 120.013 120.200 -0.079 0.000 2.031 48 E HA -0.194 4.160 4.350 0.007 0.000 0.193 48 E C 2.276 178.750 176.600 -0.211 0.000 0.994 48 E CA 1.849 58.165 56.400 -0.141 0.000 0.800 48 E CB -0.436 29.150 29.700 -0.189 0.000 0.752 48 E HN 0.607 nan 8.360 nan 0.000 0.447 49 T N 1.049 115.351 114.554 -0.420 0.000 2.624 49 T HA -0.196 4.158 4.350 0.007 0.000 0.268 49 T C 1.605 176.099 174.700 -0.343 0.000 1.041 49 T CA 1.583 63.373 62.100 -0.516 0.000 1.159 49 T CB -0.446 67.913 68.868 -0.848 0.000 0.863 49 T HN 0.083 nan 8.240 nan 0.000 0.434 50 F N 1.423 121.354 119.950 -0.032 0.000 2.206 50 F HA -0.004 4.527 4.527 0.007 0.000 0.298 50 F C 2.843 178.647 175.800 0.007 0.000 1.090 50 F CA 0.726 58.735 58.000 0.015 0.000 1.323 50 F CB -1.363 37.656 39.000 0.030 0.000 1.028 50 F HN 0.089 nan 8.300 nan 0.000 0.492 51 T N 0.082 114.716 114.554 0.133 0.000 2.684 51 T HA -0.207 4.147 4.350 0.007 0.000 0.267 51 T C 1.789 176.518 174.700 0.048 0.000 1.036 51 T CA 1.714 63.854 62.100 0.067 0.000 1.148 51 T CB -0.374 68.509 68.868 0.026 0.000 0.863 51 T HN 0.155 nan 8.240 nan 0.000 0.436 52 N N 1.065 119.772 118.700 0.011 0.000 2.188 52 N HA 0.048 4.792 4.740 0.007 0.000 0.184 52 N C 1.859 177.413 175.510 0.074 0.000 1.018 52 N CA 0.721 53.778 53.050 0.010 0.000 0.858 52 N CB -0.486 37.977 38.487 -0.040 0.000 0.989 52 N HN 0.359 nan 8.380 nan 0.000 0.426 53 L N 0.362 121.653 121.223 0.113 0.000 2.027 53 L HA -0.058 4.286 4.340 0.007 0.000 0.206 53 L C 2.364 179.431 176.870 0.328 0.000 1.074 53 L CA 0.663 55.680 54.840 0.295 0.000 0.745 53 L CB -0.402 41.786 42.059 0.216 0.000 0.898 53 L HN 0.153 nan 8.230 nan 0.000 0.433 54 L N 0.049 121.404 121.223 0.219 0.000 2.017 54 L HA -0.273 4.071 4.340 0.007 0.000 0.208 54 L C 2.205 179.110 176.870 0.058 0.000 1.073 54 L CA 1.862 56.789 54.840 0.144 0.000 0.745 54 L CB -0.348 41.767 42.059 0.094 0.000 0.894 54 L HN 0.414 nan 8.230 nan 0.000 0.432 55 N N -0.142 118.586 118.700 0.047 0.000 2.104 55 N HA -0.242 4.502 4.740 0.007 0.000 0.190 55 N C 1.306 176.804 175.510 -0.020 0.000 1.024 55 N CA 1.507 54.564 53.050 0.010 0.000 0.853 55 N CB -0.039 38.455 38.487 0.012 0.000 1.008 55 N HN 0.405 nan 8.380 nan 0.000 0.424 56 K N 1.128 121.517 120.400 -0.018 0.000 2.437 56 K HA 0.128 4.452 4.320 0.007 0.000 0.198 56 K C 1.433 177.868 176.600 -0.275 0.000 1.024 56 K CA 0.079 56.317 56.287 -0.081 0.000 1.148 56 K CB 0.350 32.844 32.500 -0.010 0.000 0.860 56 K HN -0.044 nan 8.250 nan 0.000 0.515 57 V N 2.147 121.861 119.914 -0.333 0.000 2.392 57 V HA -0.198 3.926 4.120 0.007 0.000 0.249 57 V C 1.533 177.376 176.094 -0.419 0.000 1.059 57 V CA 1.640 63.560 62.300 -0.633 0.000 1.051 57 V CB -0.313 31.327 31.823 -0.305 0.000 0.658 57 V HN 0.464 nan 8.190 nan 0.000 0.455 58 R N 0.177 120.551 120.500 -0.210 0.000 2.335 58 R HA 0.196 4.540 4.340 0.007 0.000 0.223 58 R C 0.484 176.723 176.300 -0.101 0.000 0.940 58 R CA 0.603 56.630 56.100 -0.122 0.000 1.086 58 R CB -0.329 29.933 30.300 -0.063 0.000 1.073 58 R HN 0.596 nan 8.270 nan 0.000 0.504 59 N N -0.072 118.547 118.700 -0.135 0.000 2.307 59 N HA 0.054 4.798 4.740 0.007 0.000 0.248 59 N C -0.967 174.501 175.510 -0.071 0.000 1.322 59 N CA -0.245 52.757 53.050 -0.080 0.000 0.861 59 N CB 1.675 40.124 38.487 -0.063 0.000 1.303 59 N HN -0.049 nan 8.380 nan 0.000 0.498 60 V N -3.194 116.661 119.914 -0.098 0.000 3.167 60 V HA 0.465 4.589 4.120 0.007 0.000 0.310 60 V C -0.398 175.702 176.094 0.010 0.000 1.207 60 V CA -1.295 60.980 62.300 -0.043 0.000 1.059 60 V CB 1.734 33.522 31.823 -0.058 0.000 1.079 60 V HN 0.078 nan 8.190 nan 0.000 0.446 61 N N 0.224 118.965 118.700 0.069 0.000 2.483 61 N HA 0.205 4.949 4.740 0.007 0.000 0.264 61 N C 0.585 176.205 175.510 0.183 0.000 1.197 61 N CA -0.192 52.926 53.050 0.114 0.000 0.927 61 N CB 1.200 39.752 38.487 0.109 0.000 1.065 61 N HN 0.747 nan 8.380 nan 0.000 0.461 62 L N 3.782 125.148 121.223 0.239 0.000 2.179 62 L HA -0.094 4.250 4.340 0.007 0.000 0.208 62 L C 2.454 179.596 176.870 0.453 0.000 1.096 62 L CA 0.894 55.948 54.840 0.356 0.000 0.779 62 L CB -0.100 42.181 42.059 0.370 0.000 0.922 62 L HN 0.690 nan 8.230 nan 0.000 0.443 63 M N -0.722 119.098 119.600 0.366 0.000 2.132 63 M HA -0.155 4.329 4.480 0.007 0.000 0.263 63 M C 2.476 178.904 176.300 0.214 0.000 1.065 63 M CA 1.825 57.293 55.300 0.280 0.000 1.122 63 M CB -0.433 32.238 32.600 0.120 0.000 1.365 63 M HN 0.301 nan 8.290 nan 0.000 0.411 64 A N -0.244 122.687 122.820 0.185 0.000 1.929 64 A HA -0.143 4.181 4.320 0.007 0.000 0.216 64 A C 1.959 179.637 177.584 0.156 0.000 1.176 64 A CA 0.993 53.112 52.037 0.138 0.000 0.628 64 A CB -0.852 18.218 19.000 0.115 0.000 0.816 64 A HN 0.489 nan 8.150 nan 0.000 0.444 65 F N 1.413 121.397 119.950 0.057 0.000 2.134 65 F HA -0.144 4.387 4.527 0.007 0.000 0.299 65 F C 2.477 178.286 175.800 0.015 0.000 1.097 65 F CA 1.760 59.763 58.000 0.006 0.000 1.264 65 F CB -0.317 38.660 39.000 -0.039 0.000 1.001 65 F HN 0.193 nan 8.300 nan 0.000 0.479 66 S N 0.248 116.074 115.700 0.210 0.000 2.402 66 S HA -0.230 4.245 4.470 0.007 0.000 0.233 66 S C 1.937 176.548 174.600 0.018 0.000 1.030 66 S CA 1.518 59.849 58.200 0.219 0.000 1.003 66 S CB -0.334 63.100 63.200 0.389 0.000 0.813 66 S HN 0.427 nan 8.310 nan 0.000 0.477 67 K N 0.685 121.087 120.400 0.003 0.000 2.103 67 K HA -0.032 4.292 4.320 0.007 0.000 0.204 67 K C 2.304 178.853 176.600 -0.084 0.000 1.052 67 K CA 0.939 57.210 56.287 -0.027 0.000 0.945 67 K CB -0.099 32.402 32.500 0.002 0.000 0.722 67 K HN 0.413 nan 8.250 nan 0.000 0.443 68 E N 0.830 120.944 120.200 -0.144 0.000 2.072 68 E HA -0.136 4.218 4.350 0.007 0.000 0.190 68 E C 1.891 178.348 176.600 -0.238 0.000 0.982 68 E CA 0.818 57.109 56.400 -0.182 0.000 0.803 68 E CB 0.013 29.588 29.700 -0.208 0.000 0.755 68 E HN 0.268 nan 8.360 nan 0.000 0.453 69 A N 1.090 123.677 122.820 -0.388 0.000 2.019 69 A HA -0.232 4.092 4.320 0.007 0.000 0.219 69 A C 1.994 179.547 177.584 -0.052 0.000 1.164 69 A CA 1.645 53.537 52.037 -0.241 0.000 0.644 69 A CB -0.470 18.350 19.000 -0.299 0.000 0.805 69 A HN 0.414 nan 8.150 nan 0.000 0.449 70 E N -0.903 119.230 120.200 -0.111 0.000 2.112 70 E HA -0.223 4.131 4.350 0.007 0.000 0.190 70 E C 2.150 178.732 176.600 -0.029 0.000 0.979 70 E CA 1.097 57.436 56.400 -0.103 0.000 0.814 70 E CB -0.096 29.533 29.700 -0.118 0.000 0.762 70 E HN 0.587 nan 8.360 nan 0.000 0.460 71 Q N 1.000 120.783 119.800 -0.029 0.000 2.061 71 Q HA -0.161 4.183 4.340 0.007 0.000 0.204 71 Q C 1.844 177.880 176.000 0.059 0.000 0.984 71 Q CA 2.379 58.185 55.803 0.004 0.000 0.846 71 Q CB -0.615 28.115 28.738 -0.014 0.000 0.902 71 Q HN 0.292 nan 8.270 nan 0.000 0.421 72 A N 0.205 123.051 122.820 0.043 0.000 1.933 72 A HA 0.015 4.339 4.320 0.007 0.000 0.218 72 A C 2.291 180.079 177.584 0.340 0.000 1.175 72 A CA 1.932 54.020 52.037 0.085 0.000 0.628 72 A CB -1.127 17.730 19.000 -0.238 0.000 0.814 72 A HN 0.551 nan 8.150 nan 0.000 0.444 73 A N -0.013 123.009 122.820 0.338 0.000 1.898 73 A HA -0.134 4.190 4.320 0.007 0.000 0.216 73 A C 2.076 179.761 177.584 0.168 0.000 1.181 73 A CA 1.745 53.976 52.037 0.323 0.000 0.620 73 A CB -0.423 18.697 19.000 0.200 0.000 0.819 73 A HN 0.530 nan 8.150 nan 0.000 0.442 74 K N -0.109 120.353 120.400 0.102 0.000 2.147 74 K HA -0.149 4.175 4.320 0.007 0.000 0.205 74 K C 1.890 178.558 176.600 0.115 0.000 1.049 74 K CA 1.559 57.889 56.287 0.071 0.000 0.936 74 K CB -0.140 32.382 32.500 0.037 0.000 0.722 74 K HN 0.630 nan 8.250 nan 0.000 0.446 75 E N 0.677 120.990 120.200 0.188 0.000 2.072 75 E HA -0.141 4.213 4.350 0.007 0.000 0.190 75 E C 2.033 178.760 176.600 0.212 0.000 0.982 75 E CA 0.803 57.371 56.400 0.280 0.000 0.803 75 E CB -0.023 29.947 29.700 0.450 0.000 0.755 75 E HN 0.281 nan 8.360 nan 0.000 0.453 76 I N 0.933 121.530 120.570 0.044 0.000 2.617 76 I HA -0.189 3.985 4.170 0.007 0.000 0.256 76 I C 2.562 178.648 176.117 -0.052 0.000 1.167 76 I CA 0.567 61.661 61.300 -0.344 0.000 1.469 76 I CB 0.076 37.889 38.000 -0.313 0.000 1.098 76 I HN -0.027 nan 8.210 nan 0.000 0.436 77 R N 0.890 121.404 120.500 0.023 0.000 2.073 77 R HA -0.176 4.168 4.340 0.007 0.000 0.234 77 R C 2.261 178.578 176.300 0.028 0.000 1.134 77 R CA 1.659 57.767 56.100 0.013 0.000 0.952 77 R CB -0.339 29.968 30.300 0.012 0.000 0.850 77 R HN 0.426 nan 8.270 nan 0.000 0.433 78 A N 0.418 123.283 122.820 0.075 0.000 1.930 78 A HA -0.174 4.150 4.320 0.007 0.000 0.217 78 A C 1.928 179.601 177.584 0.149 0.000 1.175 78 A CA 1.135 53.228 52.037 0.094 0.000 0.627 78 A CB -0.715 18.351 19.000 0.110 0.000 0.815 78 A HN 0.537 nan 8.150 nan 0.000 0.443 79 F N 0.911 120.873 119.950 0.020 0.000 2.102 79 F HA -0.105 4.426 4.527 0.007 0.000 0.298 79 F C 2.023 177.830 175.800 0.011 0.000 1.105 79 F CA 1.986 60.014 58.000 0.047 0.000 1.239 79 F CB -0.432 38.596 39.000 0.046 0.000 0.991 79 F HN 0.133 nan 8.300 nan 0.000 0.474 80 K N 0.257 120.538 120.400 -0.197 0.000 2.063 80 K HA -0.170 4.154 4.320 0.007 0.000 0.208 80 K C 2.150 178.636 176.600 -0.189 0.000 1.048 80 K CA 1.942 58.059 56.287 -0.282 0.000 0.928 80 K CB -0.459 31.946 32.500 -0.159 0.000 0.713 80 K HN 0.348 nan 8.250 nan 0.000 0.442 81 L N 0.648 121.813 121.223 -0.097 0.000 2.217 81 L HA -0.133 4.211 4.340 0.007 0.000 0.211 81 L C 2.139 178.972 176.870 -0.061 0.000 1.107 81 L CA 0.695 55.494 54.840 -0.069 0.000 0.783 81 L CB -0.310 41.728 42.059 -0.035 0.000 0.919 81 L HN 0.233 nan 8.230 nan 0.000 0.442 82 N N 0.638 119.309 118.700 -0.048 0.000 2.188 82 N HA -0.151 4.593 4.740 0.007 0.000 0.184 82 N C 1.782 177.249 175.510 -0.070 0.000 1.018 82 N CA 1.126 54.163 53.050 -0.023 0.000 0.858 82 N CB -0.014 38.503 38.487 0.050 0.000 0.989 82 N HN 0.210 nan 8.380 nan 0.000 0.426 83 I N 0.203 120.674 120.570 -0.166 0.000 2.142 83 I HA -0.271 3.903 4.170 0.007 0.000 0.240 83 I C 1.957 178.013 176.117 -0.102 0.000 1.078 83 I CA 1.012 62.209 61.300 -0.172 0.000 1.343 83 I CB -0.297 37.528 38.000 -0.293 0.000 1.046 83 I HN 0.186 nan 8.210 nan 0.000 0.405 84 I N 0.346 120.856 120.570 -0.100 0.000 2.151 84 I HA -0.389 3.785 4.170 0.007 0.000 0.243 84 I C 2.737 178.824 176.117 -0.050 0.000 1.080 84 I CA 1.701 62.959 61.300 -0.070 0.000 1.339 84 I CB -0.481 37.475 38.000 -0.074 0.000 1.039 84 I HN 0.385 nan 8.210 nan 0.000 0.409 85 Q N 1.391 121.165 119.800 -0.044 0.000 2.096 85 Q HA -0.264 4.080 4.340 0.007 0.000 0.204 85 Q C 2.114 178.099 176.000 -0.025 0.000 0.982 85 Q CA 1.795 57.580 55.803 -0.029 0.000 0.850 85 Q CB 0.043 28.769 28.738 -0.021 0.000 0.901 85 Q HN 0.419 nan 8.270 nan 0.000 0.422 86 K N -0.179 120.204 120.400 -0.028 0.000 2.148 86 K HA -0.125 4.199 4.320 0.007 0.000 0.204 86 K C 2.225 178.809 176.600 -0.026 0.000 1.050 86 K CA 1.300 57.574 56.287 -0.022 0.000 0.942 86 K CB 0.063 32.552 32.500 -0.018 0.000 0.724 86 K HN 0.318 nan 8.250 nan 0.000 0.446 87 Q N 0.594 120.374 119.800 -0.034 0.000 2.061 87 Q HA -0.135 4.209 4.340 0.007 0.000 0.204 87 Q C 1.991 177.976 176.000 -0.025 0.000 0.984 87 Q CA 1.306 57.090 55.803 -0.031 0.000 0.846 87 Q CB -0.167 28.551 28.738 -0.032 0.000 0.902 87 Q HN 0.315 nan 8.270 nan 0.000 0.421 88 L N 0.343 121.551 121.223 -0.024 0.000 2.362 88 L HA -0.146 4.198 4.340 0.007 0.000 0.219 88 L C 1.234 178.095 176.870 -0.016 0.000 1.134 88 L CA 0.891 55.719 54.840 -0.020 0.000 0.807 88 L CB -0.111 41.935 42.059 -0.021 0.000 0.927 88 L HN 0.213 nan 8.230 nan 0.000 0.447 89 E N -0.551 119.640 120.200 -0.015 0.000 2.538 89 E HA 0.168 4.522 4.350 0.007 0.000 0.207 89 E C 1.044 177.638 176.600 -0.011 0.000 1.002 89 E CA 0.356 56.749 56.400 -0.011 0.000 0.952 89 E CB 0.762 30.456 29.700 -0.009 0.000 1.031 89 E HN 0.361 nan 8.360 nan 0.000 0.476 90 G N 2.360 111.151 108.800 -0.014 0.000 2.198 90 G HA2 -0.332 3.632 3.960 0.007 0.000 0.257 90 G HA3 -0.332 3.632 3.960 0.007 0.000 0.257 90 G C 0.480 175.371 174.900 -0.015 0.000 1.042 90 G CA 0.427 45.519 45.100 -0.015 0.000 0.791 90 G HN 0.223 nan 8.290 nan 0.000 0.502 91 K N -0.721 119.669 120.400 -0.015 0.000 2.478 91 K HA 0.589 4.913 4.320 0.007 0.000 0.205 91 K C 0.271 176.863 176.600 -0.013 0.000 1.033 91 K CA -0.088 56.192 56.287 -0.011 0.000 1.091 91 K CB 0.913 33.410 32.500 -0.006 0.000 0.844 91 K HN 0.496 nan 8.250 nan 0.000 0.507 92 I N -0.116 120.439 120.570 -0.025 0.000 2.841 92 I HA 0.172 4.346 4.170 0.007 0.000 0.298 92 I C -1.518 174.562 176.117 -0.062 0.000 1.304 92 I CA -0.483 60.797 61.300 -0.033 0.000 1.019 92 I CB 2.695 40.675 38.000 -0.034 0.000 1.282 92 I HN -0.149 nan 8.210 nan 0.000 0.432 93 T N 7.381 121.885 114.554 -0.083 0.000 2.770 93 T HA 0.570 4.924 4.350 0.007 0.000 0.297 93 T C -0.595 173.948 174.700 -0.262 0.000 0.997 93 T CA -0.182 61.822 62.100 -0.159 0.000 0.949 93 T CB 0.534 69.325 68.868 -0.128 0.000 0.941 93 T HN 0.373 nan 8.240 nan 0.000 0.457 94 I N 2.682 123.047 120.570 -0.341 0.000 2.656 94 I HA 0.293 4.468 4.170 0.007 0.000 0.292 94 I C -0.041 175.783 176.117 -0.488 0.000 1.144 94 I CA -0.869 60.203 61.300 -0.381 0.000 1.038 94 I CB 1.779 39.695 38.000 -0.140 0.000 1.244 94 I HN 0.687 nan 8.210 nan 0.000 0.420 95 H N 7.402 126.352 119.070 -0.200 0.000 2.842 95 H HA 0.242 4.802 4.556 0.007 0.000 0.312 95 H C -1.015 174.114 175.328 -0.331 0.000 1.137 95 H CA 0.343 56.242 56.048 -0.249 0.000 1.176 95 H CB -0.655 28.947 29.762 -0.266 0.000 1.361 95 H HN 0.278 nan 8.280 nan 0.000 0.557 96 F N 0.744 120.689 119.950 -0.008 0.000 2.532 96 F HA 0.184 4.715 4.527 0.007 0.000 0.321 96 F C 0.869 176.660 175.800 -0.015 0.000 1.089 96 F CA -1.317 56.672 58.000 -0.019 0.000 0.926 96 F CB 1.735 40.787 39.000 0.087 0.000 1.168 96 F HN -0.063 nan 8.300 nan 0.000 0.459 97 T N -0.606 114.066 114.554 0.197 0.000 2.828 97 T HA 0.184 4.538 4.350 0.007 0.000 0.290 97 T C -2.092 172.658 174.700 0.082 0.000 1.019 97 T CA -1.537 60.620 62.100 0.095 0.000 1.031 97 T CB 1.242 70.140 68.868 0.050 0.000 1.001 97 T HN 0.256 nan 8.240 nan 0.000 0.531 98 P HA -0.006 nan 4.420 nan 0.000 0.218 98 P C 1.602 178.853 177.300 -0.083 0.000 1.149 98 P CA 0.917 64.000 63.100 -0.027 0.000 0.817 98 P CB -0.210 31.467 31.700 -0.037 0.000 0.785 99 T N -1.094 113.397 114.554 -0.106 0.000 2.821 99 T HA -0.113 4.241 4.350 0.007 0.000 0.267 99 T C 1.398 175.833 174.700 -0.441 0.000 1.046 99 T CA 0.855 62.792 62.100 -0.272 0.000 1.139 99 T CB -0.875 67.845 68.868 -0.246 0.000 0.871 99 T HN -0.021 nan 8.240 nan 0.000 0.454 100 F N 1.575 121.309 119.950 -0.360 0.000 2.134 100 F HA 0.007 4.538 4.527 0.006 0.000 0.299 100 F C 1.910 177.526 175.800 -0.305 0.000 1.097 100 F CA 0.922 58.724 58.000 -0.329 0.000 1.264 100 F CB -0.359 38.489 39.000 -0.253 0.000 1.001 100 F HN 0.112 nan 8.300 nan 0.000 0.479 101 I N -0.176 120.284 120.570 -0.183 0.000 2.315 101 I HA -0.289 3.885 4.170 0.007 0.000 0.248 101 I C 2.152 178.129 176.117 -0.233 0.000 1.117 101 I CA 1.341 62.502 61.300 -0.231 0.000 1.404 101 I CB -0.700 37.237 38.000 -0.104 0.000 1.071 101 I HN 0.158 nan 8.210 nan 0.000 0.419 102 N N 0.974 119.549 118.700 -0.208 0.000 2.094 102 N HA -0.246 4.498 4.740 0.007 0.000 0.191 102 N C 1.838 177.274 175.510 -0.123 0.000 1.023 102 N CA 1.837 54.785 53.050 -0.171 0.000 0.857 102 N CB -0.252 38.129 38.487 -0.175 0.000 1.013 102 N HN 0.467 nan 8.380 nan 0.000 0.426 103 H N -1.192 117.723 119.070 -0.258 0.000 2.428 103 H HA 0.042 4.602 4.556 0.007 0.000 0.296 103 H C 1.995 177.134 175.328 -0.315 0.000 1.062 103 H CA 0.995 56.859 56.048 -0.307 0.000 1.350 103 H CB 0.064 29.613 29.762 -0.355 0.000 1.403 103 H HN 0.255 nan 8.280 nan 0.000 0.533 104 M N 0.233 119.657 119.600 -0.293 0.000 2.108 104 M HA -0.182 4.302 4.480 0.007 0.000 0.261 104 M C 2.372 178.611 176.300 -0.102 0.000 1.066 104 M CA 1.171 56.297 55.300 -0.289 0.000 1.107 104 M CB -0.107 32.176 32.600 -0.529 0.000 1.356 104 M HN 0.111 nan 8.290 nan 0.000 0.406 105 V N 1.054 120.893 119.914 -0.124 0.000 2.332 105 V HA -0.291 3.833 4.120 0.007 0.000 0.248 105 V C 2.002 178.039 176.094 -0.095 0.000 1.055 105 V CA 1.875 64.121 62.300 -0.090 0.000 1.038 105 V CB -1.041 30.728 31.823 -0.090 0.000 0.651 105 V HN 0.482 nan 8.190 nan 0.000 0.450 106 N N 0.256 118.885 118.700 -0.119 0.000 2.104 106 N HA -0.181 4.563 4.740 0.007 0.000 0.190 106 N C 1.822 177.212 175.510 -0.200 0.000 1.024 106 N CA 1.654 54.598 53.050 -0.176 0.000 0.853 106 N CB -0.302 38.037 38.487 -0.247 0.000 1.008 106 N HN 0.640 nan 8.380 nan 0.000 0.424 107 E N 0.457 120.571 120.200 -0.144 0.000 2.031 107 E HA -0.112 4.242 4.350 0.007 0.000 0.193 107 E C 1.931 178.457 176.600 -0.123 0.000 0.994 107 E CA 0.897 57.282 56.400 -0.026 0.000 0.800 107 E CB -0.296 29.561 29.700 0.261 0.000 0.752 107 E HN 0.036 nan 8.360 nan 0.000 0.447 108 V N 1.766 121.643 119.914 -0.061 0.000 2.469 108 V HA -0.266 3.858 4.120 0.007 0.000 0.251 108 V C 1.759 177.758 176.094 -0.160 0.000 1.064 108 V CA 1.914 64.144 62.300 -0.117 0.000 1.066 108 V CB -0.306 31.502 31.823 -0.025 0.000 0.667 108 V HN 0.259 nan 8.190 nan 0.000 0.461 109 E N -0.818 119.302 120.200 -0.135 0.000 2.150 109 E HA -0.188 4.166 4.350 0.007 0.000 0.193 109 E C 2.167 178.695 176.600 -0.120 0.000 0.985 109 E CA 1.116 57.446 56.400 -0.117 0.000 0.814 109 E CB -0.084 29.558 29.700 -0.096 0.000 0.752 109 E HN 0.612 nan 8.360 nan 0.000 0.466 110 E N 0.421 120.529 120.200 -0.154 0.000 2.072 110 E HA -0.174 4.180 4.350 0.007 0.000 0.191 110 E C 1.858 178.351 176.600 -0.178 0.000 0.985 110 E CA 0.769 57.155 56.400 -0.022 0.000 0.801 110 E CB -0.400 29.419 29.700 0.197 0.000 0.750 110 E HN 0.307 nan 8.360 nan 0.000 0.452 111 Y N 1.676 121.390 120.300 -0.975 0.000 2.097 111 Y HA -0.196 4.358 4.550 0.007 0.000 0.282 111 Y C 2.268 177.954 175.900 -0.357 0.000 1.152 111 Y CA 1.173 58.639 58.100 -1.056 0.000 1.136 111 Y CB -0.713 37.010 38.460 -1.228 0.000 0.975 111 Y HN -0.060 nan 8.280 nan 0.000 0.498 112 I N 0.019 120.412 120.570 -0.296 0.000 2.185 112 I HA -0.406 3.768 4.170 0.007 0.000 0.246 112 I C 2.581 178.621 176.117 -0.129 0.000 1.088 112 I CA 1.515 62.668 61.300 -0.245 0.000 1.347 112 I CB -0.815 37.096 38.000 -0.149 0.000 1.041 112 I HN 0.302 nan 8.210 nan 0.000 0.415 113 A N -0.091 122.716 122.820 -0.022 0.000 2.015 113 A HA -0.101 4.223 4.320 0.007 0.000 0.219 113 A C 2.415 180.161 177.584 0.270 0.000 1.163 113 A CA 1.305 53.408 52.037 0.110 0.000 0.646 113 A CB -0.655 18.454 19.000 0.181 0.000 0.806 113 A HN 0.267 nan 8.150 nan 0.000 0.448 114 V N -0.290 119.781 119.914 0.262 0.000 2.591 114 V HA -0.135 3.989 4.120 0.007 0.000 0.249 114 V C 2.412 178.642 176.094 0.226 0.000 1.053 114 V CA 1.515 64.036 62.300 0.368 0.000 1.068 114 V CB -0.416 31.647 31.823 0.401 0.000 0.689 114 V HN 0.583 nan 8.190 nan 0.000 0.462 115 L N 0.053 121.265 121.223 -0.018 0.000 2.201 115 L HA -0.174 4.170 4.340 0.007 0.000 0.212 115 L C 2.469 179.315 176.870 -0.040 0.000 1.105 115 L CA 1.664 56.456 54.840 -0.081 0.000 0.775 115 L CB -0.499 41.391 42.059 -0.281 0.000 0.913 115 L HN 0.463 nan 8.230 nan 0.000 0.440 116 E N 0.645 120.777 120.200 -0.113 0.000 2.070 116 E HA -0.271 4.083 4.350 0.007 0.000 0.197 116 E C 1.991 178.421 176.600 -0.282 0.000 1.004 116 E CA 1.933 58.170 56.400 -0.271 0.000 0.805 116 E CB -0.138 29.263 29.700 -0.497 0.000 0.744 116 E HN 0.448 nan 8.360 nan 0.000 0.451 117 F N 0.468 120.468 119.950 0.084 0.000 2.187 117 F HA 0.041 4.572 4.527 0.007 0.000 0.295 117 F C 2.204 178.104 175.800 0.167 0.000 1.091 117 F CA 0.567 58.632 58.000 0.108 0.000 1.308 117 F CB -0.293 38.771 39.000 0.107 0.000 1.030 117 F HN 0.001 nan 8.300 nan 0.000 0.487 118 L N 0.853 122.297 121.223 0.369 0.000 2.131 118 L HA -0.190 4.154 4.340 0.007 0.000 0.210 118 L C 2.252 179.364 176.870 0.402 0.000 1.092 118 L CA 1.382 56.496 54.840 0.456 0.000 0.759 118 L CB -0.756 41.479 42.059 0.293 0.000 0.903 118 L HN 0.243 nan 8.230 nan 0.000 0.435 119 K N 1.339 121.870 120.400 0.218 0.000 2.487 119 K HA -0.064 4.261 4.320 0.007 0.000 0.192 119 K C 1.052 177.701 176.600 0.082 0.000 1.027 119 K CA 0.483 56.862 56.287 0.152 0.000 1.054 119 K CB 0.004 32.553 32.500 0.083 0.000 0.824 119 K HN 0.383 nan 8.250 nan 0.000 0.510 120 K N -0.008 120.435 120.400 0.073 0.000 2.537 120 K HA 0.229 4.553 4.320 0.007 0.000 0.206 120 K C 0.418 176.976 176.600 -0.069 0.000 1.041 120 K CA 0.028 56.322 56.287 0.011 0.000 1.090 120 K CB 0.553 33.063 32.500 0.017 0.000 0.833 120 K HN 0.151 nan 8.250 nan 0.000 0.493 121 G N 1.498 110.172 108.800 -0.209 0.000 2.203 121 G HA2 -0.303 3.661 3.960 0.007 0.000 0.263 121 G HA3 -0.303 3.661 3.960 0.007 0.000 0.263 121 G C -0.631 174.062 174.900 -0.345 0.000 1.012 121 G CA 0.457 45.089 45.100 -0.780 0.000 0.749 121 G HN 0.599 nan 8.290 nan 0.000 0.512 122 E N -0.667 119.594 120.200 0.102 0.000 2.214 122 E HA 0.521 4.875 4.350 0.007 0.000 0.274 122 E C 0.124 176.941 176.600 0.361 0.000 0.977 122 E CA -1.075 55.463 56.400 0.230 0.000 0.827 122 E CB 2.356 32.207 29.700 0.252 0.000 1.130 122 E HN 0.043 nan 8.360 nan 0.000 0.394 123 V N 3.988 124.036 119.914 0.224 0.000 2.508 123 V HA 0.110 4.234 4.120 0.007 0.000 0.281 123 V C -2.000 174.055 176.094 -0.065 0.000 1.041 123 V CA -1.410 60.958 62.300 0.113 0.000 1.016 123 V CB 0.309 32.157 31.823 0.043 0.000 0.984 123 V HN 0.581 nan 8.190 nan 0.000 0.478 124 P HA 0.246 nan 4.420 nan 0.000 0.271 124 P C -2.428 174.528 177.300 -0.573 0.000 1.216 124 P CA -1.169 61.637 63.100 -0.491 0.000 0.776 124 P CB -0.166 31.450 31.700 -0.141 0.000 0.881 125 P HA 0.043 nan 4.420 nan 0.000 0.272 125 P C -0.668 176.275 177.300 -0.596 0.000 1.240 125 P CA -0.077 62.673 63.100 -0.583 0.000 0.791 125 P CB 0.511 31.902 31.700 -0.515 0.000 0.978 126 V N 2.951 122.672 119.914 -0.322 0.000 2.356 126 V HA 0.069 4.193 4.120 0.007 0.000 0.258 126 V C 0.519 176.569 176.094 -0.073 0.000 1.065 126 V CA -0.080 62.116 62.300 -0.173 0.000 0.935 126 V CB -1.505 30.270 31.823 -0.080 0.000 1.061 126 V HN 0.301 nan 8.190 nan 0.000 0.484 127 F N 3.046 123.040 119.950 0.073 0.000 2.535 127 F HA 0.144 4.675 4.527 0.006 0.000 0.332 127 F C 1.243 177.069 175.800 0.044 0.000 1.208 127 F CA -0.302 57.622 58.000 -0.125 0.000 1.330 127 F CB -0.087 38.520 39.000 -0.654 0.000 1.167 127 F HN 0.455 nan 8.300 nan 0.000 0.597 128 H N 2.599 121.777 119.070 0.180 0.000 3.038 128 H HA -0.057 4.503 4.556 0.007 0.000 0.338 128 H C 1.348 176.799 175.328 0.206 0.000 1.041 128 H CA 0.747 56.892 56.048 0.163 0.000 1.394 128 H CB 0.738 30.537 29.762 0.062 0.000 1.357 128 H HN 0.824 nan 8.280 nan 0.000 0.600 129 E N 4.619 124.916 120.200 0.162 0.000 2.118 129 E HA -0.185 4.169 4.350 0.007 0.000 0.195 129 E C 1.851 178.698 176.600 0.412 0.000 0.992 129 E CA 1.118 57.703 56.400 0.309 0.000 0.804 129 E CB -0.166 29.615 29.700 0.136 0.000 0.741 129 E HN 0.664 nan 8.360 nan 0.000 0.458 130 L N 0.573 122.186 121.223 0.650 0.000 2.079 130 L HA -0.210 4.134 4.340 0.007 0.000 0.210 130 L C 2.801 179.842 176.870 0.285 0.000 1.081 130 L CA 1.774 56.903 54.840 0.482 0.000 0.752 130 L CB -0.754 41.449 42.059 0.239 0.000 0.896 130 L HN 0.329 nan 8.230 nan 0.000 0.433 131 H N -0.545 118.581 119.070 0.093 0.000 2.265 131 H HA -0.285 4.275 4.556 0.007 0.000 0.293 131 H C 2.159 177.479 175.328 -0.015 0.000 1.089 131 H CA 2.528 58.519 56.048 -0.094 0.000 1.244 131 H CB -0.242 29.325 29.762 -0.324 0.000 1.355 131 H HN 0.218 nan 8.280 nan 0.000 0.485 132 Y N -0.116 120.430 120.300 0.411 0.000 2.165 132 Y HA -0.247 4.308 4.550 0.007 0.000 0.286 132 Y C 2.976 179.032 175.900 0.259 0.000 1.155 132 Y CA 1.578 59.931 58.100 0.421 0.000 1.164 132 Y CB -0.753 37.965 38.460 0.430 0.000 0.978 132 Y HN 0.446 nan 8.280 nan 0.000 0.513 133 H N -0.340 119.028 119.070 0.497 0.000 2.319 133 H HA -0.132 4.427 4.556 0.006 0.000 0.299 133 H C 2.333 177.822 175.328 0.268 0.000 1.092 133 H CA 1.671 57.978 56.048 0.431 0.000 1.302 133 H CB -0.643 29.405 29.762 0.478 0.000 1.373 133 H HN 0.331 nan 8.280 nan 0.000 0.497 134 L N 0.023 121.416 121.223 0.283 0.000 2.201 134 L HA -0.106 4.238 4.340 0.007 0.000 0.212 134 L C 2.481 179.388 176.870 0.062 0.000 1.105 134 L CA 0.363 55.331 54.840 0.213 0.000 0.775 134 L CB -0.078 42.008 42.059 0.045 0.000 0.913 134 L HN 0.060 nan 8.230 nan 0.000 0.440 135 V N -1.970 117.848 119.914 -0.160 0.000 2.374 135 V HA -0.170 3.954 4.120 0.007 0.000 0.241 135 V C 1.625 177.434 176.094 -0.477 0.000 1.034 135 V CA 1.431 63.485 62.300 -0.411 0.000 1.037 135 V CB -0.385 31.059 31.823 -0.632 0.000 0.682 135 V HN 0.475 nan 8.190 nan 0.000 0.463 136 W N -0.616 120.464 121.300 -0.366 0.000 3.197 136 W HA 0.290 4.955 4.660 0.008 0.000 0.274 136 W C 1.974 178.187 176.519 -0.511 0.000 1.297 136 W CA -0.062 56.909 57.345 -0.623 0.000 1.662 136 W CB -0.102 28.557 29.460 -1.335 0.000 1.106 136 W HN 0.134 nan 8.180 nan 0.000 0.663 137 L N 0.012 121.218 121.223 -0.027 0.000 2.131 137 L HA -0.140 4.204 4.340 0.007 0.000 0.206 137 L C 2.727 179.569 176.870 -0.047 0.000 1.087 137 L CA 1.810 56.752 54.840 0.169 0.000 0.767 137 L CB -0.937 41.437 42.059 0.525 0.000 0.917 137 L HN 0.037 nan 8.230 nan 0.000 0.441 138 T N -4.027 110.353 114.554 -0.291 0.000 2.904 138 T HA -0.209 4.145 4.350 0.007 0.000 0.267 138 T C 1.437 175.777 174.700 -0.601 0.000 1.059 138 T CA 1.295 63.124 62.100 -0.452 0.000 1.137 138 T CB -0.358 68.135 68.868 -0.625 0.000 0.879 138 T HN 0.321 nan 8.240 nan 0.000 0.467 139 D N 2.140 122.126 120.400 -0.690 0.000 2.097 139 D HA -0.038 4.606 4.640 0.007 0.000 0.195 139 D C 2.365 178.337 176.300 -0.545 0.000 0.989 139 D CA 1.392 54.964 54.000 -0.713 0.000 0.827 139 D CB -0.557 39.971 40.800 -0.454 0.000 0.966 139 D HN 0.462 nan 8.370 nan 0.000 0.456 140 A N 0.569 123.152 122.820 -0.394 0.000 1.877 140 A HA 0.017 4.341 4.320 0.007 0.000 0.216 140 A C 2.441 179.874 177.584 -0.251 0.000 1.186 140 A CA 2.257 54.022 52.037 -0.453 0.000 0.620 140 A CB -1.272 17.059 19.000 -1.114 0.000 0.822 140 A HN 0.371 nan 8.150 nan 0.000 0.443 141 A N -0.501 122.277 122.820 -0.069 0.000 1.908 141 A HA 0.053 4.377 4.320 0.007 0.000 0.218 141 A C 2.414 180.109 177.584 0.185 0.000 1.181 141 A CA 2.073 54.213 52.037 0.172 0.000 0.627 141 A CB -1.417 17.689 19.000 0.176 0.000 0.818 141 A HN 0.793 nan 8.150 nan 0.000 0.445 142 G N -1.633 107.275 108.800 0.180 0.000 2.422 142 G HA2 -0.189 3.775 3.960 0.007 0.000 0.218 142 G HA3 -0.189 3.775 3.960 0.007 0.000 0.218 142 G C 1.362 176.533 174.900 0.451 0.000 1.140 142 G CA 1.074 46.383 45.100 0.348 0.000 0.775 142 G HN 0.795 nan 8.290 nan 0.000 0.545 143 H N 0.349 119.619 119.070 0.333 0.000 2.293 143 H HA 0.006 4.566 4.556 0.006 0.000 0.300 143 H C 3.008 178.585 175.328 0.416 0.000 1.082 143 H CA 0.734 57.023 56.048 0.401 0.000 1.308 143 H CB 0.136 30.169 29.762 0.452 0.000 1.375 143 H HN 0.426 nan 8.280 nan 0.000 0.495 144 A N 0.711 123.848 122.820 0.528 0.000 1.933 144 A HA -0.108 4.216 4.320 0.007 0.000 0.218 144 A C 2.625 180.400 177.584 0.318 0.000 1.175 144 A CA 1.462 53.766 52.037 0.446 0.000 0.628 144 A CB -1.101 18.041 19.000 0.235 0.000 0.814 144 A HN 0.518 nan 8.150 nan 0.000 0.444 145 G N -0.072 108.881 108.800 0.255 0.000 2.402 145 G HA2 -0.185 3.779 3.960 0.007 0.000 0.216 145 G HA3 -0.185 3.779 3.960 0.007 0.000 0.216 145 G C 1.989 176.976 174.900 0.144 0.000 1.162 145 G CA 1.728 46.936 45.100 0.179 0.000 0.777 145 G HN 0.864 nan 8.290 nan 0.000 0.539 146 S N 0.501 116.295 115.700 0.156 0.000 2.402 146 S HA -0.010 4.464 4.470 0.007 0.000 0.229 146 S C 2.340 176.965 174.600 0.041 0.000 1.021 146 S CA 0.940 59.148 58.200 0.013 0.000 0.974 146 S CB -0.345 62.735 63.200 -0.200 0.000 0.800 146 S HN 0.354 nan 8.310 nan 0.000 0.484 147 I N 1.715 122.371 120.570 0.144 0.000 2.179 147 I HA -0.165 4.009 4.170 0.007 0.000 0.242 147 I C 2.868 179.068 176.117 0.140 0.000 1.088 147 I CA 1.258 62.649 61.300 0.152 0.000 1.357 147 I CB -0.744 37.424 38.000 0.280 0.000 1.051 147 I HN 0.308 nan 8.210 nan 0.000 0.409 148 S N 0.838 116.634 115.700 0.159 0.000 2.369 148 S HA -0.214 4.260 4.470 0.007 0.000 0.225 148 S C 2.111 176.753 174.600 0.069 0.000 1.043 148 S CA 1.812 60.082 58.200 0.117 0.000 1.074 148 S CB -0.917 62.345 63.200 0.103 0.000 0.962 148 S HN 0.665 nan 8.310 nan 0.000 0.433 149 G N 0.400 109.229 108.800 0.047 0.000 2.432 149 G HA2 -0.011 3.953 3.960 0.007 0.000 0.219 149 G HA3 -0.011 3.953 3.960 0.007 0.000 0.219 149 G C 1.267 176.170 174.900 0.004 0.000 1.135 149 G CA 0.895 46.006 45.100 0.019 0.000 0.767 149 G HN 0.585 nan 8.290 nan 0.000 0.550 150 G N -0.215 108.586 108.800 0.001 0.000 2.813 150 G HA2 0.273 4.237 3.960 0.007 0.000 0.209 150 G HA3 0.273 4.237 3.960 0.007 0.000 0.209 150 G C 0.604 175.500 174.900 -0.007 0.000 1.150 150 G CA -0.371 44.718 45.100 -0.019 0.000 0.785 150 G HN 0.361 nan 8.290 nan 0.000 0.535 151 L N 1.066 122.299 121.223 0.018 0.000 2.350 151 L HA 0.230 4.574 4.340 0.007 0.000 0.275 151 L C 0.375 177.254 176.870 0.015 0.000 1.099 151 L CA -0.815 54.039 54.840 0.024 0.000 0.808 151 L CB 1.143 43.236 42.059 0.056 0.000 1.149 151 L HN 0.080 nan 8.230 nan 0.000 0.442 152 D N 1.616 122.021 120.400 0.009 0.000 2.449 152 D HA -0.087 4.557 4.640 0.007 0.000 0.236 152 D C 1.073 177.381 176.300 0.012 0.000 1.149 152 D CA -0.231 53.772 54.000 0.005 0.000 0.878 152 D CB 1.139 41.941 40.800 0.002 0.000 1.198 152 D HN 0.453 nan 8.370 nan 0.000 0.446 153 L N 4.897 126.125 121.223 0.008 0.000 2.064 153 L HA -0.277 4.067 4.340 0.007 0.000 0.216 153 L C 2.194 179.073 176.870 0.015 0.000 1.077 153 L CA 2.262 57.108 54.840 0.011 0.000 0.766 153 L CB -0.615 41.448 42.059 0.006 0.000 0.890 153 L HN 0.550 nan 8.230 nan 0.000 0.435 154 V N -3.605 116.317 119.914 0.014 0.000 3.217 154 V HA 0.049 4.173 4.120 0.007 0.000 0.264 154 V C 1.140 177.248 176.094 0.024 0.000 1.135 154 V CA 0.576 62.885 62.300 0.016 0.000 1.142 154 V CB -0.924 30.906 31.823 0.012 0.000 0.754 154 V HN 0.373 nan 8.190 nan 0.000 0.484 155 E N 1.447 121.664 120.200 0.029 0.000 2.467 155 E HA 0.096 4.450 4.350 0.007 0.000 0.321 155 E C 0.833 177.465 176.600 0.053 0.000 1.388 155 E CA -0.123 56.303 56.400 0.043 0.000 1.508 155 E CB 0.788 30.517 29.700 0.048 0.000 1.250 155 E HN 0.435 nan 8.360 nan 0.000 0.500 156 K N 0.818 121.244 120.400 0.042 0.000 2.025 156 K HA -0.057 4.267 4.320 0.007 0.000 0.207 156 K C 1.809 178.438 176.600 0.048 0.000 1.049 156 K CA 0.928 57.238 56.287 0.039 0.000 0.933 156 K CB 0.120 32.636 32.500 0.027 0.000 0.714 156 K HN 0.103 nan 8.250 nan 0.000 0.438 157 R N 0.363 120.896 120.500 0.056 0.000 2.075 157 R HA 0.000 4.344 4.340 0.007 0.000 0.232 157 R C 2.394 178.756 176.300 0.104 0.000 1.126 157 R CA 0.980 57.119 56.100 0.065 0.000 0.963 157 R CB -0.886 29.454 30.300 0.066 0.000 0.858 157 R HN 0.237 nan 8.270 nan 0.000 0.435 158 L N 0.849 122.159 121.223 0.144 0.000 2.046 158 L HA -0.162 4.182 4.340 0.007 0.000 0.208 158 L C 2.748 179.755 176.870 0.228 0.000 1.077 158 L CA 1.389 56.375 54.840 0.244 0.000 0.747 158 L CB -0.453 41.739 42.059 0.222 0.000 0.896 158 L HN 0.180 nan 8.230 nan 0.000 0.432 159 K N 0.397 120.881 120.400 0.140 0.000 2.057 159 K HA -0.210 4.115 4.320 0.007 0.000 0.207 159 K C 1.926 178.564 176.600 0.063 0.000 1.049 159 K CA 1.597 57.949 56.287 0.107 0.000 0.931 159 K CB 0.032 32.574 32.500 0.069 0.000 0.714 159 K HN 0.378 nan 8.250 nan 0.000 0.440 160 E N 0.250 120.469 120.200 0.032 0.000 2.106 160 E HA -0.206 4.148 4.350 0.007 0.000 0.192 160 E C 2.024 178.575 176.600 -0.081 0.000 0.984 160 E CA 1.132 57.518 56.400 -0.023 0.000 0.806 160 E CB 0.056 29.741 29.700 -0.025 0.000 0.750 160 E HN 0.145 nan 8.360 nan 0.000 0.458 161 K N 0.678 121.033 120.400 -0.076 0.000 2.026 161 K HA -0.098 4.226 4.320 0.007 0.000 0.208 161 K C 2.195 178.652 176.600 -0.238 0.000 1.048 161 K CA 1.559 57.709 56.287 -0.229 0.000 0.929 161 K CB -0.002 32.368 32.500 -0.217 0.000 0.713 161 K HN -0.084 nan 8.250 nan 0.000 0.439 162 S N 0.969 116.661 115.700 -0.013 0.000 2.368 162 S HA -0.116 4.358 4.470 0.007 0.000 0.225 162 S C 1.609 176.268 174.600 0.099 0.000 1.030 162 S CA 1.147 59.457 58.200 0.183 0.000 0.999 162 S CB -0.277 63.102 63.200 0.298 0.000 0.844 162 S HN 0.318 nan 8.310 nan 0.000 0.459 163 E N 1.066 121.272 120.200 0.010 0.000 2.150 163 E HA -0.143 4.211 4.350 0.007 0.000 0.193 163 E C 2.069 178.581 176.600 -0.148 0.000 0.985 163 E CA 0.737 57.117 56.400 -0.033 0.000 0.814 163 E CB -0.194 29.484 29.700 -0.036 0.000 0.752 163 E HN 0.659 nan 8.360 nan 0.000 0.466 164 E N -0.316 119.720 120.200 -0.273 0.000 2.072 164 E HA -0.149 4.205 4.350 0.007 0.000 0.191 164 E C 1.794 177.949 176.600 -0.742 0.000 0.985 164 E CA 0.659 56.732 56.400 -0.545 0.000 0.801 164 E CB -0.063 29.266 29.700 -0.619 0.000 0.750 164 E HN 0.092 nan 8.360 nan 0.000 0.452 165 F N 0.822 120.496 119.950 -0.461 0.000 2.134 165 F HA -0.170 4.360 4.527 0.005 0.000 0.299 165 F C 2.572 178.194 175.800 -0.297 0.000 1.097 165 F CA 1.515 59.237 58.000 -0.463 0.000 1.264 165 F CB -0.830 37.950 39.000 -0.368 0.000 1.001 165 F HN 0.042 nan 8.300 nan 0.000 0.479 166 T N -0.175 114.416 114.554 0.062 0.000 2.684 166 T HA -0.277 4.077 4.350 0.007 0.000 0.267 166 T C 2.030 176.763 174.700 0.056 0.000 1.036 166 T CA 1.817 63.991 62.100 0.124 0.000 1.148 166 T CB -0.299 68.627 68.868 0.097 0.000 0.863 166 T HN 0.197 nan 8.240 nan 0.000 0.436 167 K N 0.236 120.586 120.400 -0.084 0.000 2.026 167 K HA -0.165 4.159 4.320 0.007 0.000 0.208 167 K C 2.123 178.683 176.600 -0.068 0.000 1.048 167 K CA 1.605 57.839 56.287 -0.087 0.000 0.929 167 K CB -0.271 32.131 32.500 -0.163 0.000 0.713 167 K HN 0.583 nan 8.250 nan 0.000 0.439 168 H N -1.277 117.631 119.070 -0.271 0.000 2.353 168 H HA -0.153 4.406 4.556 0.005 0.000 0.298 168 H C 1.945 177.024 175.328 -0.415 0.000 1.103 168 H CA 1.570 57.315 56.048 -0.504 0.000 1.293 168 H CB -0.070 29.308 29.762 -0.642 0.000 1.372 168 H HN 0.192 nan 8.280 nan 0.000 0.501 169 F N 1.071 121.124 119.950 0.172 0.000 2.206 169 F HA -0.082 4.450 4.527 0.007 0.000 0.298 169 F C 2.316 178.284 175.800 0.280 0.000 1.090 169 F CA 0.932 59.120 58.000 0.312 0.000 1.323 169 F CB -0.368 38.766 39.000 0.224 0.000 1.028 169 F HN 0.162 nan 8.300 nan 0.000 0.492 170 E N -0.111 120.283 120.200 0.324 0.000 2.077 170 E HA -0.241 4.113 4.350 0.007 0.000 0.193 170 E C 2.133 178.884 176.600 0.253 0.000 0.989 170 E CA 1.320 57.877 56.400 0.261 0.000 0.800 170 E CB -0.308 29.487 29.700 0.159 0.000 0.746 170 E HN 0.529 nan 8.360 nan 0.000 0.452 171 Q N -0.171 119.710 119.800 0.134 0.000 2.050 171 Q HA -0.160 4.184 4.340 0.007 0.000 0.202 171 Q C 2.006 178.118 176.000 0.185 0.000 0.980 171 Q CA 1.182 57.027 55.803 0.071 0.000 0.840 171 Q CB -0.152 28.539 28.738 -0.078 0.000 0.898 171 Q HN 0.227 nan 8.270 nan 0.000 0.424 172 F N -0.521 119.590 119.950 0.268 0.000 2.126 172 F HA -0.240 4.290 4.527 0.004 0.000 0.299 172 F C 2.190 178.229 175.800 0.397 0.000 1.096 172 F CA 0.975 59.215 58.000 0.401 0.000 1.255 172 F CB -0.933 38.322 39.000 0.425 0.000 0.997 172 F HN 0.156 nan 8.300 nan 0.000 0.479 173 Y N 0.353 120.916 120.300 0.438 0.000 2.224 173 Y HA -0.177 4.377 4.550 0.006 0.000 0.289 173 Y C 2.088 178.073 175.900 0.142 0.000 1.146 173 Y CA 1.441 59.709 58.100 0.279 0.000 1.182 173 Y CB -0.506 38.079 38.460 0.208 0.000 0.983 173 Y HN 0.001 nan 8.280 nan 0.000 0.524 174 L N 0.185 121.469 121.223 0.103 0.000 2.056 174 L HA -0.213 4.131 4.340 0.007 0.000 0.207 174 L C 2.602 179.376 176.870 -0.161 0.000 1.078 174 L CA 1.745 56.551 54.840 -0.056 0.000 0.749 174 L CB -0.613 41.470 42.059 0.039 0.000 0.901 174 L HN 0.111 nan 8.230 nan 0.000 0.433 175 K N 0.545 120.879 120.400 -0.110 0.000 2.063 175 K HA -0.221 4.103 4.320 0.007 0.000 0.208 175 K C 2.146 178.431 176.600 -0.525 0.000 1.048 175 K CA 1.488 57.603 56.287 -0.286 0.000 0.928 175 K CB -0.090 32.258 32.500 -0.253 0.000 0.713 175 K HN 0.285 nan 8.250 nan 0.000 0.442 176 A N 0.623 123.173 122.820 -0.450 0.000 1.902 176 A HA -0.106 4.218 4.320 0.007 0.000 0.217 176 A C 2.237 179.591 177.584 -0.383 0.000 1.181 176 A CA 1.566 53.366 52.037 -0.396 0.000 0.623 176 A CB -0.662 18.301 19.000 -0.060 0.000 0.818 176 A HN 0.168 nan 8.150 nan 0.000 0.443 177 V N 0.632 120.265 119.914 -0.467 0.000 2.252 177 V HA -0.295 3.829 4.120 0.007 0.000 0.249 177 V C 2.631 178.519 176.094 -0.344 0.000 1.056 177 V CA 2.353 64.412 62.300 -0.402 0.000 1.022 177 V CB -0.805 30.771 31.823 -0.412 0.000 0.641 177 V HN 0.565 nan 8.190 nan 0.000 0.445 178 E N -0.617 119.350 120.200 -0.389 0.000 2.058 178 E HA -0.267 4.087 4.350 0.007 0.000 0.194 178 E C 2.135 178.182 176.600 -0.920 0.000 0.997 178 E CA 1.606 57.697 56.400 -0.515 0.000 0.801 178 E CB -0.452 28.975 29.700 -0.455 0.000 0.746 178 E HN 0.547 nan 8.360 nan 0.000 0.450 179 M N 0.560 119.626 119.600 -0.891 0.000 2.149 179 M HA -0.150 4.334 4.480 0.007 0.000 0.261 179 M C 2.168 178.306 176.300 -0.269 0.000 1.064 179 M CA 1.553 56.439 55.300 -0.690 0.000 1.102 179 M CB -0.202 32.196 32.600 -0.337 0.000 1.369 179 M HN 0.045 nan 8.290 nan 0.000 0.408 180 T N -0.454 113.952 114.554 -0.248 0.000 2.833 180 T HA -0.095 4.259 4.350 0.007 0.000 0.269 180 T C 1.662 176.302 174.700 -0.101 0.000 1.054 180 T CA 1.400 63.410 62.100 -0.150 0.000 1.135 180 T CB -0.722 68.054 68.868 -0.154 0.000 0.869 180 T HN 0.653 nan 8.240 nan 0.000 0.466 181 G N 0.449 109.165 108.800 -0.139 0.000 2.418 181 G HA2 -0.199 3.765 3.960 0.007 0.000 0.217 181 G HA3 -0.199 3.765 3.960 0.007 0.000 0.217 181 G C 1.208 176.174 174.900 0.110 0.000 1.158 181 G CA 0.375 45.456 45.100 -0.032 0.000 0.771 181 G HN 0.424 nan 8.290 nan 0.000 0.545 182 Y N 0.942 121.222 120.300 -0.033 0.000 2.241 182 Y HA -0.026 4.528 4.550 0.006 0.000 0.286 182 Y C 2.741 178.638 175.900 -0.004 0.000 1.166 182 Y CA -0.086 57.975 58.100 -0.066 0.000 1.203 182 Y CB -0.967 37.415 38.460 -0.130 0.000 0.977 182 Y HN 0.115 nan 8.280 nan 0.000 0.529 183 L N -0.415 120.945 121.223 0.229 0.000 2.349 183 L HA -0.225 4.119 4.340 0.007 0.000 0.220 183 L C 2.248 179.241 176.870 0.204 0.000 1.130 183 L CA 1.023 56.003 54.840 0.233 0.000 0.791 183 L CB -0.485 41.598 42.059 0.041 0.000 0.918 183 L HN 0.153 nan 8.230 nan 0.000 0.444 184 R N -0.305 120.268 120.500 0.122 0.000 2.285 184 R HA -0.102 4.242 4.340 0.007 0.000 0.213 184 R C 2.156 178.497 176.300 0.069 0.000 1.068 184 R CA 1.525 57.678 56.100 0.088 0.000 1.004 184 R CB -0.364 29.968 30.300 0.054 0.000 0.873 184 R HN 0.490 nan 8.270 nan 0.000 0.467 185 T N -2.303 112.288 114.554 0.062 0.000 3.113 185 T HA -0.007 4.347 4.350 0.007 0.000 0.263 185 T C 0.555 175.262 174.700 0.012 0.000 1.143 185 T CA 0.430 62.538 62.100 0.014 0.000 1.090 185 T CB -0.053 68.797 68.868 -0.030 0.000 0.922 185 T HN 0.322 nan 8.240 nan 0.000 0.521 186 E N -0.474 119.751 120.200 0.042 0.000 3.496 186 E HA -0.142 4.212 4.350 0.007 0.000 0.300 186 E C -0.299 176.175 176.600 -0.210 0.000 0.877 186 E CA 0.282 56.615 56.400 -0.112 0.000 1.050 186 E CB -1.541 28.107 29.700 -0.086 0.000 1.532 186 E HN 0.561 nan 8.360 nan 0.000 0.447 187 L N 1.026 122.249 121.223 0.001 0.000 2.264 187 L HA 0.239 4.583 4.340 0.007 0.000 0.289 187 L C 1.026 178.111 176.870 0.358 0.000 1.044 187 L CA -0.067 54.838 54.840 0.109 0.000 0.807 187 L CB 0.446 42.578 42.059 0.120 0.000 1.192 187 L HN 0.177 nan 8.230 nan 0.000 0.425 188 H N 2.113 121.345 119.070 0.271 0.000 2.740 188 H HA 0.161 4.721 4.556 0.007 0.000 0.265 188 H C -0.587 174.681 175.328 -0.100 0.000 0.978 188 H CA -0.272 55.883 56.048 0.179 0.000 1.198 188 H CB 0.718 30.591 29.762 0.185 0.000 1.467 188 H HN 0.569 nan 8.280 nan 0.000 0.511 189 H N -0.174 119.117 119.070 0.369 0.000 2.759 189 H HA 0.320 4.880 4.556 0.006 0.000 0.354 189 H C -1.243 174.216 175.328 0.218 0.000 1.074 189 H CA -0.875 55.248 56.048 0.126 0.000 1.226 189 H CB 1.228 31.032 29.762 0.070 0.000 1.648 189 H HN 0.090 nan 8.280 nan 0.000 0.529 190 F N -0.144 119.940 119.950 0.223 0.000 2.668 190 F HA 0.494 5.025 4.527 0.007 0.000 0.309 190 F C -2.439 173.451 175.800 0.149 0.000 1.117 190 F CA -2.739 55.354 58.000 0.155 0.000 0.951 190 F CB 0.634 39.707 39.000 0.120 0.000 1.323 190 F HN 0.218 nan 8.300 nan 0.000 0.451 191 P HA -0.157 nan 4.420 nan 0.000 0.215 191 P C 1.618 179.024 177.300 0.177 0.000 1.153 191 P CA 2.828 66.026 63.100 0.163 0.000 0.853 191 P CB -0.098 31.695 31.700 0.154 0.000 0.788 192 A N -0.519 122.490 122.820 0.315 0.000 1.948 192 A HA -0.206 4.118 4.320 0.007 0.000 0.220 192 A C 2.120 179.833 177.584 0.215 0.000 1.177 192 A CA 1.765 53.989 52.037 0.311 0.000 0.636 192 A CB -1.603 17.658 19.000 0.435 0.000 0.815 192 A HN 0.214 nan 8.150 nan 0.000 0.449 193 L N -0.878 120.318 121.223 -0.045 0.000 2.109 193 L HA -0.034 4.310 4.340 0.007 0.000 0.207 193 L C 2.013 178.911 176.870 0.047 0.000 1.086 193 L CA 1.993 56.740 54.840 -0.153 0.000 0.760 193 L CB -0.452 41.138 42.059 -0.782 0.000 0.910 193 L HN 0.123 nan 8.230 nan 0.000 0.437 194 K N 0.260 120.658 120.400 -0.003 0.000 2.057 194 K HA -0.185 4.139 4.320 0.007 0.000 0.206 194 K C 2.160 178.800 176.600 0.067 0.000 1.050 194 K CA 1.420 57.733 56.287 0.044 0.000 0.935 194 K CB -0.251 32.269 32.500 0.034 0.000 0.715 194 K HN 0.258 nan 8.250 nan 0.000 0.439 195 K N 1.028 121.485 120.400 0.095 0.000 2.097 195 K HA -0.135 4.189 4.320 0.007 0.000 0.206 195 K C 1.937 178.604 176.600 0.111 0.000 1.049 195 K CA 0.995 57.339 56.287 0.095 0.000 0.933 195 K CB -0.541 32.028 32.500 0.115 0.000 0.717 195 K HN 0.029 nan 8.250 nan 0.000 0.442 196 F N 1.204 121.157 119.950 0.005 0.000 2.102 196 F HA -0.163 4.369 4.527 0.008 0.000 0.298 196 F C 1.746 177.480 175.800 -0.111 0.000 1.105 196 F CA 2.124 60.098 58.000 -0.043 0.000 1.239 196 F CB -0.861 38.111 39.000 -0.046 0.000 0.991 196 F HN 0.044 nan 8.300 nan 0.000 0.474 197 T N 0.735 115.199 114.554 -0.150 0.000 2.821 197 T HA -0.157 4.197 4.350 0.007 0.000 0.267 197 T C 1.903 176.484 174.700 -0.198 0.000 1.046 197 T CA 1.578 63.582 62.100 -0.160 0.000 1.139 197 T CB -0.205 68.732 68.868 0.115 0.000 0.871 197 T HN 0.279 nan 8.240 nan 0.000 0.454 198 K N 0.818 121.143 120.400 -0.125 0.000 2.097 198 K HA -0.082 4.242 4.320 0.007 0.000 0.205 198 K C 1.985 178.499 176.600 -0.144 0.000 1.050 198 K CA 1.206 57.427 56.287 -0.110 0.000 0.938 198 K CB -0.107 32.364 32.500 -0.049 0.000 0.718 198 K HN 0.220 nan 8.250 nan 0.000 0.442 199 D N 0.670 120.965 120.400 -0.174 0.000 2.097 199 D HA -0.135 4.509 4.640 0.007 0.000 0.195 199 D C 1.970 178.052 176.300 -0.364 0.000 0.989 199 D CA 0.977 54.885 54.000 -0.154 0.000 0.827 199 D CB -0.279 40.505 40.800 -0.026 0.000 0.966 199 D HN -0.089 nan 8.370 nan 0.000 0.456 200 V N 0.767 120.203 119.914 -0.796 0.000 2.343 200 V HA -0.220 3.904 4.120 0.007 0.000 0.247 200 V C 2.477 178.372 176.094 -0.331 0.000 1.051 200 V CA 1.701 63.484 62.300 -0.862 0.000 1.036 200 V CB -0.573 30.731 31.823 -0.866 0.000 0.654 200 V HN 0.135 nan 8.190 nan 0.000 0.451 201 S N -0.081 115.452 115.700 -0.278 0.000 2.370 201 S HA -0.198 4.276 4.470 0.007 0.000 0.226 201 S C 1.925 176.486 174.600 -0.065 0.000 1.033 201 S CA 1.753 59.843 58.200 -0.183 0.000 1.011 201 S CB -0.445 62.649 63.200 -0.176 0.000 0.852 201 S HN 0.483 nan 8.310 nan 0.000 0.457 202 L N 1.309 122.508 121.223 -0.039 0.000 2.012 202 L HA -0.203 4.141 4.340 0.007 0.000 0.210 202 L C 2.587 179.532 176.870 0.125 0.000 1.073 202 L CA 1.792 56.653 54.840 0.034 0.000 0.748 202 L CB -0.315 41.761 42.059 0.029 0.000 0.891 202 L HN 0.235 nan 8.230 nan 0.000 0.431 203 E N -0.158 120.145 120.200 0.173 0.000 2.118 203 E HA -0.241 4.113 4.350 0.007 0.000 0.195 203 E C 2.124 178.996 176.600 0.453 0.000 0.992 203 E CA 1.415 58.011 56.400 0.326 0.000 0.804 203 E CB -0.295 29.645 29.700 0.400 0.000 0.741 203 E HN 0.484 nan 8.360 nan 0.000 0.458 204 L N -0.119 121.321 121.223 0.363 0.000 2.083 204 L HA -0.206 4.138 4.340 0.007 0.000 0.209 204 L C 2.282 179.306 176.870 0.256 0.000 1.083 204 L CA 1.398 56.449 54.840 0.352 0.000 0.752 204 L CB -0.232 41.870 42.059 0.070 0.000 0.899 204 L HN 0.060 nan 8.230 nan 0.000 0.433 205 K N -0.061 120.445 120.400 0.176 0.000 2.057 205 K HA -0.087 4.237 4.320 0.007 0.000 0.206 205 K C 1.969 178.704 176.600 0.225 0.000 1.050 205 K CA 1.085 57.461 56.287 0.149 0.000 0.935 205 K CB -0.273 32.285 32.500 0.098 0.000 0.715 205 K HN 0.127 nan 8.250 nan 0.000 0.439 206 L N -0.418 120.979 121.223 0.291 0.000 2.012 206 L HA -0.195 4.150 4.340 0.007 0.000 0.210 206 L C 2.228 179.400 176.870 0.504 0.000 1.073 206 L CA 1.142 56.229 54.840 0.413 0.000 0.748 206 L CB -0.492 41.850 42.059 0.472 0.000 0.891 206 L HN 0.127 nan 8.230 nan 0.000 0.431 207 F N 0.873 120.924 119.950 0.169 0.000 2.126 207 F HA -0.229 4.300 4.527 0.004 0.000 0.299 207 F C 2.685 178.426 175.800 -0.097 0.000 1.096 207 F CA 1.552 59.349 58.000 -0.337 0.000 1.255 207 F CB -0.527 38.380 39.000 -0.154 0.000 0.997 207 F HN -0.049 nan 8.300 nan 0.000 0.479 208 S N -0.997 114.645 115.700 -0.096 0.000 2.383 208 S HA -0.262 4.212 4.470 0.007 0.000 0.229 208 S C 2.132 176.554 174.600 -0.296 0.000 1.030 208 S CA 1.267 59.271 58.200 -0.326 0.000 1.002 208 S CB -0.780 62.333 63.200 -0.144 0.000 0.829 208 S HN 0.593 nan 8.310 nan 0.000 0.467 209 H N -0.281 118.780 119.070 -0.016 0.000 2.321 209 H HA -0.122 4.442 4.556 0.013 0.000 0.300 209 H C 2.130 177.527 175.328 0.115 0.000 1.087 209 H CA 1.799 57.925 56.048 0.130 0.000 1.319 209 H CB -0.353 29.538 29.762 0.215 0.000 1.379 209 H HN 0.453 nan 8.280 nan 0.000 0.501 210 F N 1.426 121.412 119.950 0.059 0.000 2.134 210 F HA -0.159 4.370 4.527 0.004 0.000 0.299 210 F C 2.466 178.166 175.800 -0.167 0.000 1.097 210 F CA 1.016 59.037 58.000 0.034 0.000 1.264 210 F CB -0.668 38.461 39.000 0.215 0.000 1.001 210 F HN 0.067 nan 8.300 nan 0.000 0.479 211 L N -0.682 120.270 121.223 -0.452 0.000 2.131 211 L HA -0.265 4.079 4.340 0.007 0.000 0.210 211 L C 2.341 178.936 176.870 -0.458 0.000 1.092 211 L CA 1.677 56.162 54.840 -0.592 0.000 0.759 211 L CB -0.897 40.726 42.059 -0.727 0.000 0.903 211 L HN 0.267 nan 8.230 nan 0.000 0.435 212 H N -1.206 117.663 119.070 -0.334 0.000 2.403 212 H HA -0.147 4.412 4.556 0.005 0.000 0.298 212 H C 2.245 177.399 175.328 -0.290 0.000 1.059 212 H CA 1.075 56.919 56.048 -0.339 0.000 1.363 212 H CB 0.325 29.902 29.762 -0.310 0.000 1.410 212 H HN 0.364 nan 8.280 nan 0.000 0.528 213 E N 1.101 121.187 120.200 -0.191 0.000 2.107 213 E HA -0.120 4.234 4.350 0.007 0.000 0.191 213 E C 2.026 178.482 176.600 -0.240 0.000 0.982 213 E CA 0.992 57.276 56.400 -0.193 0.000 0.809 213 E CB 0.104 29.695 29.700 -0.181 0.000 0.756 213 E HN 0.209 nan 8.360 nan 0.000 0.459 214 V N 1.888 121.559 119.914 -0.404 0.000 2.392 214 V HA -0.261 3.863 4.120 0.007 0.000 0.249 214 V C 2.503 178.472 176.094 -0.208 0.000 1.059 214 V CA 2.291 64.377 62.300 -0.357 0.000 1.051 214 V CB -0.655 30.873 31.823 -0.491 0.000 0.658 214 V HN 0.414 nan 8.190 nan 0.000 0.455 215 E N -0.204 119.882 120.200 -0.191 0.000 2.150 215 E HA -0.227 4.127 4.350 0.007 0.000 0.193 215 E C 2.155 178.704 176.600 -0.084 0.000 0.985 215 E CA 1.088 57.415 56.400 -0.123 0.000 0.814 215 E CB 0.045 29.676 29.700 -0.115 0.000 0.752 215 E HN 0.581 nan 8.360 nan 0.000 0.466 216 E N 0.681 120.832 120.200 -0.081 0.000 2.072 216 E HA -0.143 4.211 4.350 0.007 0.000 0.191 216 E C 2.340 178.913 176.600 -0.044 0.000 0.985 216 E CA 0.625 56.996 56.400 -0.047 0.000 0.801 216 E CB -0.220 29.459 29.700 -0.036 0.000 0.750 216 E HN 0.394 nan 8.360 nan 0.000 0.452 217 L N 1.154 122.340 121.223 -0.061 0.000 2.083 217 L HA -0.172 4.172 4.340 0.007 0.000 0.209 217 L C 2.421 179.266 176.870 -0.042 0.000 1.083 217 L CA 1.021 55.833 54.840 -0.047 0.000 0.752 217 L CB -0.316 41.707 42.059 -0.060 0.000 0.899 217 L HN 0.034 nan 8.230 nan 0.000 0.433 218 E N 0.249 120.417 120.200 -0.054 0.000 2.072 218 E HA -0.156 4.198 4.350 0.007 0.000 0.191 218 E C 2.349 178.934 176.600 -0.026 0.000 0.985 218 E CA 1.077 57.453 56.400 -0.041 0.000 0.801 218 E CB -0.193 29.477 29.700 -0.050 0.000 0.750 218 E HN 0.492 nan 8.360 nan 0.000 0.452 219 L N 1.171 122.379 121.223 -0.024 0.000 2.201 219 L HA -0.117 4.227 4.340 0.007 0.000 0.212 219 L C 2.236 179.100 176.870 -0.010 0.000 1.105 219 L CA 1.306 56.138 54.840 -0.013 0.000 0.775 219 L CB -0.254 41.799 42.059 -0.010 0.000 0.913 219 L HN 0.092 nan 8.230 nan 0.000 0.440 220 S N -2.228 113.464 115.700 -0.013 0.000 2.556 220 S HA 0.067 4.541 4.470 0.007 0.000 0.216 220 S C 0.763 175.358 174.600 -0.008 0.000 0.970 220 S CA -0.254 57.941 58.200 -0.008 0.000 0.912 220 S CB 0.076 63.272 63.200 -0.007 0.000 0.790 220 S HN 0.451 nan 8.310 nan 0.000 0.504 221 N N 1.249 119.942 118.700 -0.011 0.000 2.782 221 N HA -0.157 4.587 4.740 0.007 0.000 0.251 221 N C 0.084 175.589 175.510 -0.009 0.000 1.101 221 N CA 1.118 54.162 53.050 -0.010 0.000 0.764 221 N CB -1.574 36.909 38.487 -0.007 0.000 1.122 221 N HN 0.704 nan 8.380 nan 0.000 0.561 222 E N -0.189 120.005 120.200 -0.010 0.000 2.442 222 E HA 0.119 4.473 4.350 0.007 0.000 0.195 222 E C 0.551 177.148 176.600 -0.005 0.000 1.030 222 E CA 0.230 56.627 56.400 -0.005 0.000 0.869 222 E CB 0.726 30.424 29.700 -0.004 0.000 0.857 222 E HN 0.177 nan 8.360 nan 0.000 0.505 223 V N 1.423 121.331 119.914 -0.011 0.000 2.581 223 V HA 0.318 4.442 4.120 0.007 0.000 0.303 223 V C -0.973 175.115 176.094 -0.009 0.000 1.041 223 V CA -0.761 61.534 62.300 -0.008 0.000 0.907 223 V CB 1.314 33.127 31.823 -0.017 0.000 0.994 223 V HN 0.029 nan 8.190 nan 0.000 0.442 224 L N 7.086 128.308 121.223 -0.003 0.000 2.265 224 L HA 0.791 5.135 4.340 0.007 0.000 0.288 224 L C 0.183 177.049 176.870 -0.008 0.000 1.058 224 L CA 0.311 55.147 54.840 -0.006 0.000 0.809 224 L CB 1.238 43.295 42.059 -0.002 0.000 1.179 224 L HN 0.895 nan 8.230 nan 0.000 0.429 225 S N 1.673 117.363 115.700 -0.017 0.000 2.669 225 S HA 0.448 4.922 4.470 0.007 0.000 0.266 225 S C -0.389 174.190 174.600 -0.036 0.000 1.149 225 S CA -0.149 58.038 58.200 -0.022 0.000 0.842 225 S CB 1.583 64.769 63.200 -0.022 0.000 1.160 225 S HN 0.502 nan 8.310 nan 0.000 0.487 226 V N -0.309 119.578 119.914 -0.046 0.000 2.991 226 V HA 0.554 4.678 4.120 0.007 0.000 0.355 226 V C -0.172 175.883 176.094 -0.066 0.000 1.384 226 V CA -0.296 61.966 62.300 -0.063 0.000 1.171 226 V CB -0.865 30.907 31.823 -0.085 0.000 1.190 226 V HN 0.665 nan 8.190 nan 0.000 0.540 227 L N 1.286 122.473 121.223 -0.059 0.000 2.569 227 L HA 0.850 5.194 4.340 0.007 0.000 0.247 227 L C 0.652 177.486 176.870 -0.059 0.000 1.135 227 L CA -0.021 54.776 54.840 -0.072 0.000 0.812 227 L CB 1.450 43.465 42.059 -0.072 0.000 1.431 227 L HN 0.481 nan 8.230 nan 0.000 0.499 228 S N -1.632 114.031 115.700 -0.063 0.000 2.588 228 S HA 0.600 5.074 4.470 0.007 0.000 0.275 228 S C 0.267 174.852 174.600 -0.025 0.000 1.130 228 S CA -0.245 57.941 58.200 -0.024 0.000 0.855 228 S CB 1.576 64.788 63.200 0.020 0.000 1.116 228 S HN 0.673 nan 8.310 nan 0.000 0.472 229 A N 1.666 124.480 122.820 -0.009 0.000 1.917 229 A HA -0.143 4.181 4.320 0.007 0.000 0.219 229 A C 2.138 179.737 177.584 0.024 0.000 1.182 229 A CA 1.939 53.969 52.037 -0.011 0.000 0.633 229 A CB -0.917 18.079 19.000 -0.007 0.000 0.819 229 A HN 0.938 nan 8.150 nan 0.000 0.448 230 R N -1.461 119.088 120.500 0.082 0.000 2.105 230 R HA -0.179 4.165 4.340 0.007 0.000 0.239 230 R C 2.079 178.530 176.300 0.251 0.000 1.135 230 R CA 1.990 58.194 56.100 0.173 0.000 0.967 230 R CB -0.301 30.147 30.300 0.246 0.000 0.861 230 R HN 0.485 nan 8.270 nan 0.000 0.442 231 M N 0.245 119.906 119.600 0.102 0.000 2.132 231 M HA 0.013 4.497 4.480 0.007 0.000 0.263 231 M C 1.998 178.276 176.300 -0.037 0.000 1.065 231 M CA 1.941 57.177 55.300 -0.107 0.000 1.122 231 M CB -0.285 32.090 32.600 -0.375 0.000 1.365 231 M HN 0.204 nan 8.290 nan 0.000 0.411 232 A N -0.428 122.353 122.820 -0.064 0.000 1.902 232 A HA -0.205 4.119 4.320 0.007 0.000 0.217 232 A C 1.911 179.436 177.584 -0.098 0.000 1.181 232 A CA 2.236 54.200 52.037 -0.122 0.000 0.623 232 A CB -1.317 17.590 19.000 -0.154 0.000 0.818 232 A HN 0.658 nan 8.150 nan 0.000 0.443 233 D N -1.241 119.150 120.400 -0.015 0.000 2.084 233 D HA -0.249 4.396 4.640 0.007 0.000 0.194 233 D C 1.739 178.059 176.300 0.033 0.000 0.990 233 D CA 1.846 55.848 54.000 0.004 0.000 0.826 233 D CB -0.433 40.388 40.800 0.035 0.000 0.971 233 D HN 0.660 nan 8.370 nan 0.000 0.453 234 H N -0.645 118.432 119.070 0.012 0.000 2.321 234 H HA -0.164 4.396 4.556 0.007 0.000 0.295 234 H C 2.134 177.435 175.328 -0.045 0.000 1.102 234 H CA 2.418 58.486 56.048 0.033 0.000 1.266 234 H CB -0.132 29.780 29.762 0.250 0.000 1.363 234 H HN 0.189 nan 8.280 nan 0.000 0.492 235 M N -0.294 119.298 119.600 -0.013 0.000 2.117 235 M HA -0.136 4.348 4.480 0.007 0.000 0.262 235 M C 2.749 178.934 176.300 -0.192 0.000 1.065 235 M CA 1.495 56.618 55.300 -0.295 0.000 1.114 235 M CB -0.168 32.106 32.600 -0.543 0.000 1.361 235 M HN 0.489 nan 8.290 nan 0.000 0.408 236 A N 0.460 123.142 122.820 -0.230 0.000 1.902 236 A HA -0.164 4.160 4.320 0.007 0.000 0.217 236 A C 2.166 179.695 177.584 -0.092 0.000 1.181 236 A CA 1.626 53.517 52.037 -0.244 0.000 0.623 236 A CB -0.638 18.146 19.000 -0.360 0.000 0.818 236 A HN 0.418 nan 8.150 nan 0.000 0.443 237 R N -0.359 120.106 120.500 -0.058 0.000 2.091 237 R HA -0.151 4.194 4.340 0.007 0.000 0.238 237 R C 2.140 178.481 176.300 0.068 0.000 1.136 237 R CA 1.710 57.811 56.100 0.002 0.000 0.959 237 R CB -0.326 29.942 30.300 -0.052 0.000 0.856 237 R HN 0.693 nan 8.270 nan 0.000 0.437 238 E N 0.123 120.322 120.200 -0.001 0.000 2.106 238 E HA -0.164 4.190 4.350 0.007 0.000 0.192 238 E C 1.852 178.400 176.600 -0.087 0.000 0.984 238 E CA 0.767 57.191 56.400 0.040 0.000 0.806 238 E CB 0.086 29.891 29.700 0.174 0.000 0.750 238 E HN 0.299 nan 8.360 nan 0.000 0.458 239 E N 0.456 120.667 120.200 0.018 0.000 2.150 239 E HA -0.172 4.182 4.350 0.007 0.000 0.193 239 E C 2.174 178.734 176.600 -0.067 0.000 0.985 239 E CA 0.543 56.964 56.400 0.036 0.000 0.814 239 E CB -0.716 29.023 29.700 0.065 0.000 0.752 239 E HN 0.268 nan 8.360 nan 0.000 0.466 240 c N 0.507 119.064 118.600 -0.071 0.000 2.425 240 c HA -0.152 4.422 4.570 0.007 0.000 0.277 240 c C 2.642 176.622 174.090 -0.184 0.000 1.280 240 c CA 0.710 56.984 56.329 -0.092 0.000 1.744 240 c CB -1.212 41.283 42.510 -0.024 0.000 1.989 240 c HN 0.508 nan 8.230 nan 0.000 0.491 241 Y N -0.637 119.395 120.300 -0.447 0.000 2.220 241 Y HA -0.101 4.453 4.550 0.006 0.000 0.291 241 Y C 2.342 177.868 175.900 -0.623 0.000 1.129 241 Y CA 2.126 59.800 58.100 -0.710 0.000 1.161 241 Y CB -0.878 36.704 38.460 -1.463 0.000 0.997 241 Y HN 0.456 nan 8.280 nan 0.000 0.522 242 Y N 0.941 120.813 120.300 -0.713 0.000 2.053 242 Y HA -0.336 4.220 4.550 0.009 0.000 0.277 242 Y C 2.215 177.833 175.900 -0.471 0.000 1.159 242 Y CA 1.870 59.530 58.100 -0.734 0.000 1.125 242 Y CB -1.062 37.003 38.460 -0.659 0.000 0.969 242 Y HN 0.247 nan 8.280 nan 0.000 0.492 243 L N -0.575 120.408 121.223 -0.400 0.000 2.051 243 L HA -0.287 4.057 4.340 0.007 0.000 0.214 243 L C 2.683 179.332 176.870 -0.369 0.000 1.076 243 L CA 1.767 56.367 54.840 -0.400 0.000 0.758 243 L CB -0.686 41.217 42.059 -0.261 0.000 0.890 243 L HN 0.356 nan 8.230 nan 0.000 0.433 244 L N -0.561 120.428 121.223 -0.389 0.000 2.027 244 L HA -0.208 4.136 4.340 0.007 0.000 0.206 244 L C 2.685 179.253 176.870 -0.503 0.000 1.074 244 L CA 1.447 56.037 54.840 -0.416 0.000 0.745 244 L CB -0.296 41.500 42.059 -0.439 0.000 0.898 244 L HN 0.087 nan 8.230 nan 0.000 0.433 245 K N -0.053 119.945 120.400 -0.669 0.000 2.063 245 K HA -0.158 4.166 4.320 0.007 0.000 0.208 245 K C 2.128 178.350 176.600 -0.630 0.000 1.048 245 K CA 1.553 57.315 56.287 -0.875 0.000 0.928 245 K CB -0.745 30.908 32.500 -1.412 0.000 0.713 245 K HN 0.391 nan 8.250 nan 0.000 0.442 246 L N 0.327 121.282 121.223 -0.446 0.000 2.056 246 L HA -0.134 4.211 4.340 0.007 0.000 0.207 246 L C 2.508 179.241 176.870 -0.229 0.000 1.078 246 L CA 1.160 55.825 54.840 -0.291 0.000 0.749 246 L CB -0.525 41.325 42.059 -0.349 0.000 0.901 246 L HN 0.116 nan 8.230 nan 0.000 0.433 247 A N -0.594 122.072 122.820 -0.256 0.000 1.930 247 A HA -0.216 4.108 4.320 0.007 0.000 0.217 247 A C 2.178 179.650 177.584 -0.186 0.000 1.175 247 A CA 1.267 53.184 52.037 -0.199 0.000 0.627 247 A CB -0.350 18.531 19.000 -0.198 0.000 0.815 247 A HN 0.449 nan 8.150 nan 0.000 0.443 248 Q N 0.034 119.694 119.800 -0.233 0.000 2.046 248 Q HA -0.136 4.208 4.340 0.007 0.000 0.200 248 Q C 2.476 178.394 176.000 -0.136 0.000 0.975 248 Q CA 1.969 57.651 55.803 -0.201 0.000 0.836 248 Q CB -0.258 28.328 28.738 -0.254 0.000 0.896 248 Q HN 0.830 nan 8.270 nan 0.000 0.428 249 S N -0.747 114.887 115.700 -0.109 0.000 2.436 249 S HA -0.030 4.444 4.470 0.007 0.000 0.228 249 S C 1.960 176.547 174.600 -0.021 0.000 1.014 249 S CA 1.125 59.326 58.200 0.001 0.000 0.950 249 S CB 0.102 63.418 63.200 0.194 0.000 0.784 249 S HN 0.149 nan 8.310 nan 0.000 0.504 250 S N 0.211 115.881 115.700 -0.049 0.000 2.503 250 S HA 0.432 4.906 4.470 0.007 0.000 0.215 250 S C 1.079 175.646 174.600 -0.056 0.000 1.003 250 S CA 0.578 58.758 58.200 -0.034 0.000 0.910 250 S CB -0.429 62.754 63.200 -0.028 0.000 0.790 250 S HN 1.448 nan 8.310 nan 0.000 0.514 251 G N 1.554 110.307 108.800 -0.079 0.000 2.370 251 G HA2 -0.153 3.811 3.960 0.007 0.000 0.268 251 G HA3 -0.153 3.811 3.960 0.007 0.000 0.268 251 G C -0.449 174.406 174.900 -0.076 0.000 1.122 251 G CA 0.228 45.280 45.100 -0.080 0.000 0.963 251 G HN 0.464 nan 8.290 nan 0.000 0.500 252 L N -1.049 120.120 121.223 -0.091 0.000 2.286 252 L HA 0.635 4.979 4.340 0.007 0.000 0.265 252 L C 0.641 177.452 176.870 -0.097 0.000 1.012 252 L CA -1.277 53.510 54.840 -0.087 0.000 0.818 252 L CB 1.403 43.404 42.059 -0.096 0.000 1.337 252 L HN 0.203 nan 8.230 nan 0.000 0.438 253 E N 1.491 121.640 120.200 -0.086 0.000 2.344 253 E HA 0.179 4.533 4.350 0.007 0.000 0.270 253 E C -0.525 176.013 176.600 -0.103 0.000 1.021 253 E CA -0.519 55.829 56.400 -0.086 0.000 0.887 253 E CB 0.690 30.349 29.700 -0.067 0.000 0.997 253 E HN 0.250 nan 8.360 nan 0.000 0.429 254 M N 4.205 123.736 119.600 -0.116 0.000 2.240 254 M HA 0.034 4.518 4.480 0.007 0.000 0.346 254 M C -1.946 174.285 176.300 -0.114 0.000 1.236 254 M CA -1.317 53.901 55.300 -0.137 0.000 0.986 254 M CB -1.012 31.499 32.600 -0.148 0.000 1.786 254 M HN 0.284 nan 8.290 nan 0.000 0.457 255 P HA 0.080 nan 4.420 nan 0.000 0.269 255 P C -0.344 176.916 177.300 -0.067 0.000 1.215 255 P CA -0.237 62.810 63.100 -0.090 0.000 0.780 255 P CB 0.048 31.686 31.700 -0.103 0.000 0.898 256 K N -0.111 120.267 120.400 -0.037 0.000 2.535 256 K HA 0.452 4.776 4.320 0.007 0.000 0.242 256 K C -0.194 176.409 176.600 0.005 0.000 1.210 256 K CA -0.696 55.578 56.287 -0.022 0.000 1.178 256 K CB -1.667 30.825 32.500 -0.015 0.000 1.778 256 K HN 0.684 nan 8.250 nan 0.000 0.372 257 c N -0.580 118.021 118.600 0.001 0.000 3.086 257 c HA 0.667 5.241 4.570 0.007 0.000 0.311 257 c C -1.087 173.021 174.090 0.030 0.000 1.260 257 c CA -1.096 55.256 56.329 0.039 0.000 1.426 257 c CB 1.290 43.834 42.510 0.057 0.000 1.826 257 c HN 0.677 nan 8.230 nan 0.000 0.474 258 N N 2.327 121.063 118.700 0.060 0.000 2.476 258 N HA 0.478 5.222 4.740 0.007 0.000 0.257 258 N C -1.731 173.829 175.510 0.084 0.000 0.970 258 N CA -1.918 51.171 53.050 0.065 0.000 0.938 258 N CB 1.863 40.385 38.487 0.057 0.000 1.144 258 N HN 0.626 nan 8.380 nan 0.000 0.500 259 P HA 0.065 nan 4.420 nan 0.000 0.241 259 P C 0.950 178.349 177.300 0.166 0.000 1.191 259 P CA 0.511 63.694 63.100 0.139 0.000 0.771 259 P CB 0.660 32.414 31.700 0.089 0.000 0.929 260 L N -1.158 120.128 121.223 0.104 0.000 2.463 260 L HA 0.277 4.621 4.340 0.007 0.000 0.219 260 L C 1.083 177.959 176.870 0.010 0.000 1.088 260 L CA 0.285 55.149 54.840 0.040 0.000 0.849 260 L CB -0.003 42.086 42.059 0.049 0.000 1.012 260 L HN 0.023 nan 8.230 nan 0.000 0.468 261 E N -0.641 119.578 120.200 0.033 0.000 2.392 261 E HA 0.517 4.871 4.350 0.007 0.000 0.279 261 E C -0.748 175.882 176.600 0.050 0.000 0.964 261 E CA -0.469 55.946 56.400 0.025 0.000 0.777 261 E CB 1.783 31.495 29.700 0.020 0.000 1.249 261 E HN -0.028 nan 8.360 nan 0.000 0.449 262 G N 0.807 109.638 108.800 0.053 0.000 2.702 262 G HA2 0.316 4.280 3.960 0.007 0.000 0.254 262 G HA3 0.316 4.280 3.960 0.007 0.000 0.254 262 G C -0.469 174.529 174.900 0.162 0.000 1.380 262 G CA -0.509 44.648 45.100 0.095 0.000 1.042 262 G HN 0.561 nan 8.290 nan 0.000 0.557 263 H N 0.000 119.016 119.070 -0.090 0.000 2.539 263 H HA 0.000 4.559 4.556 0.005 0.000 0.296 263 H CA 0.000 55.989 56.048 -0.099 0.000 1.023 263 H CB 0.000 29.676 29.762 -0.143 0.000 1.292 263 H HN 0.000 nan 8.280 nan 0.000 0.496